[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[1-(cyclopropylmethoxy)isoquinolin-3-yl]methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5-ethylthiophen-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-propoxyisoquinolin-3-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(6-pyridin-4-yl-2-pyridinyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[4-(trifluoromethyl)pyrimidin-2-yl]methanone

C148H145Cl6F6N37O14S — CID 160772937

IUPAC[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[1-(cyclopropylmethoxy)isoquinolin-3-yl]methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5-ethylthiophen-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-propoxyisoquinolin-3-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(6-pyridin-4-yl-2-pyridinyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[4-(trifluoromethyl)pyrimidin-2-yl]methanone
SMILESCC1(C)CN(C(=O)c2cc3ccccc3c(OCC3CC3)n2)CCN1C(=O)c1ncn(-c2cccc(Cl)c2)n1.CC1(C)CN(C(=O)c2cccc(-c3ccncc3)n2)CCN1C(=O)c1ncn(-c2cccc(Cl)c2)n1.CC1(C)CN(C(=O)c2ccnc(C(F)(F)F)c2)CCN1C(=O)c1ncn(-c2cccc(Cl)c2)n1.CC1(C)CN(C(=O)c2nccc(C(F)(F)F)n2)CCN1C(=O)c1ncn(-c2cccc(Cl)c2)n1.CCCOc1nc(C(=O)N2CCN(C(=O)c3ncn(-c4cccc(Cl)c4)n3)C(C)(C)C2)cc2ccccc12.CCc1ccc(C(=O)N2CCN(C(=O)c3ncn(-c4cccc(Cl)c4)n3)C(C)(C)C2)s1
InChIInChI=1S/C29H29ClN6O3.C28H29ClN6O3.C26H24ClN7O2.C22H20ClF3N6O2.C22H24ClN5O2S.C21H19ClF3N7O2/c1-29(2)17-34(12-13-35(29)28(38)25-31-18-36(33-25)22-8-5-7-21(30)15-22)27(37)24-14-20-6-3-4-9-23(20)26(32-24)39-16-19-10-11-19;1-4-14-38-25-22-11-6-5-8-19(22)15-23(31-25)26(36)33-12-13-34(28(2,3)17-33)27(37)24-30-18-35(32-24)21-10-7-9-20(29)16-21;1-26(2)16-32(24(35)22-8-4-7-21(30-22)18-9-11-28-12-10-18)13-14-33(26)25(36)23-29-17-34(31-23)20-6-3-5-19(27)15-20;1-21(2)12-30(19(33)14-6-7-27-17(10-14)22(24,25)26)8-9-31(21)20(34)18-28-13-32(29-18)16-5-3-4-15(23)11-16;1-4-17-8-9-18(31-17)20(29)26-10-11-27(22(2,3)13-26)21(30)19-24-14-28(25-19)16-7-5-6-15(23)12-16;1-20(2)11-30(18(33)16-26-7-6-15(28-16)21(23,24)25)8-9-31(20)19(34)17-27-12-32(29-17)14-5-3-4-13(22)10-14/h3-9,14-15,18-19H,10-13,16-17H2,1-2H3;5-11,15-16,18H,4,12-14,17H2,1-3H3;3-12,15,17H,13-14,16H2,1-2H3;3-7,10-11,13H,8-9,12H2,1-2H3;5-9,12,14H,4,10-11,13H2,1-3H3;3-7,10,12H,8-9,11H2,1-2H3
InChIKeyRZOCYCUAIQHSHZ-UHFFFAOYSA-N
MW3024.81 g/mol
LogP23.76
Rot. Bonds26

About [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[1-(cyclopropylmethoxy)isoquinolin-3-yl]methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5-ethylthiophen-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-propoxyisoquinolin-3-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(6-pyridin-4-yl-2-pyridinyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[4-(trifluoromethyl)pyrimidin-2-yl]methanone

[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[1-(cyclopropylmethoxy)isoquinolin-3-yl]methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5-ethylthiophen-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-propoxyisoquinolin-3-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(6-pyridin-4-yl-2-pyridinyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[4-(trifluoromethyl)pyrimidin-2-yl]methanone (PubChem CID 160772937) has the molecular formula C148H145Cl6F6N37O14S and a molecular weight of 3024.81 g/mol. Its IUPAC name is [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[1-(cyclopropylmethoxy)isoquinolin-3-yl]methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5-ethylthiophen-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-propoxyisoquinolin-3-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(6-pyridin-4-yl-2-pyridinyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[4-(trifluoromethyl)pyrimidin-2-yl]methanone.

Molecular Properties

Compound Name[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[1-(cyclopropylmethoxy)isoquinolin-3-yl]methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5-ethylthiophen-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-propoxyisoquinolin-3-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(6-pyridin-4-yl-2-pyridinyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[4-(trifluoromethyl)pyrimidin-2-yl]methanone
PubChem CID160772937
Molecular FormulaC148H145Cl6F6N37O14S
Molecular Weight3024.81 g/mol
Exact Mass3019.95
IUPAC Name[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[1-(cyclopropylmethoxy)isoquinolin-3-yl]methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5-ethylthiophen-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-propoxyisoquinolin-3-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(6-pyridin-4-yl-2-pyridinyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[4-(trifluoromethyl)pyrimidin-2-yl]methanone
SMILESCC1(C)CN(C(=O)c2cc3ccccc3c(OCC3CC3)n2)CCN1C(=O)c1ncn(-c2cccc(Cl)c2)n1.CC1(C)CN(C(=O)c2cccc(-c3ccncc3)n2)CCN1C(=O)c1ncn(-c2cccc(Cl)c2)n1.CC1(C)CN(C(=O)c2ccnc(C(F)(F)F)c2)CCN1C(=O)c1ncn(-c2cccc(Cl)c2)n1.CC1(C)CN(C(=O)c2nccc(C(F)(F)F)n2)CCN1C(=O)c1ncn(-c2cccc(Cl)c2)n1.CCCOc1nc(C(=O)N2CCN(C(=O)c3ncn(-c4cccc(Cl)c4)n3)C(C)(C)C2)cc2ccccc12.CCc1ccc(C(=O)N2CCN(C(=O)c3ncn(-c4cccc(Cl)c4)n3)C(C)(C)C2)s1
InChIInChI=1S/C29H29ClN6O3.C28H29ClN6O3.C26H24ClN7O2.C22H20ClF3N6O2.C22H24ClN5O2S.C21H19ClF3N7O2/c1-29(2)17-34(12-13-35(29)28(38)25-31-18-36(33-25)22-8-5-7-21(30)15-22)27(37)24-14-20-6-3-4-9-23(20)26(32-24)39-16-19-10-11-19;1-4-14-38-25-22-11-6-5-8-19(22)15-23(31-25)26(36)33-12-13-34(28(2,3)17-33)27(37)24-30-18-35(32-24)21-10-7-9-20(29)16-21;1-26(2)16-32(24(35)22-8-4-7-21(30-22)18-9-11-28-12-10-18)13-14-33(26)25(36)23-29-17-34(31-23)20-6-3-5-19(27)15-20;1-21(2)12-30(19(33)14-6-7-27-17(10-14)22(24,25)26)8-9-31(21)20(34)18-28-13-32(29-18)16-5-3-4-15(23)11-16;1-4-17-8-9-18(31-17)20(29)26-10-11-27(22(2,3)13-26)21(30)19-24-14-28(25-19)16-7-5-6-15(23)12-16;1-20(2)11-30(18(33)16-26-7-6-15(28-16)21(23,24)25)8-9-31(20)19(34)17-27-12-32(29-17)14-5-3-4-13(22)10-14/h3-9,14-15,18-19H,10-13,16-17H2,1-2H3;5-11,15-16,18H,4,12-14,17H2,1-3H3;3-12,15,17H,13-14,16H2,1-2H3;3-7,10-11,13H,8-9,12H2,1-2H3;5-9,12,14H,4,10-11,13H2,1-3H3;3-7,10,12H,8-9,11H2,1-2H3
InChIKeyRZOCYCUAIQHSHZ-UHFFFAOYSA-N
XLogP23.76
TPSA536.67 Ų
H-Bond Donors
H-Bond Acceptors40
Rotatable Bonds26
Heavy Atoms212
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003024.81
LogP ≤ 523.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1040

Analyze [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[1-(cyclopropylmethoxy)isoquinolin-3-yl]methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5-ethylthiophen-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-propoxyisoquinolin-3-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(6-pyridin-4-yl-2-pyridinyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[4-(trifluoromethyl)pyrimidin-2-yl]methanone with MolForge

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Related Compounds

CID 157871199
CID 157871199
CID 160219427
CID 160219427
(4-Chloro-6-methyl-2-pyridinyl)-[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-isoquinolin-3-ylmethanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[1-(2-methoxyethoxy)isoquinolin-3-yl]methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(6-methyl-2-pyridinyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone
CID 161629877
[4-[2-(3-Chlorophenyl)tetrazole-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone;(1-cyclopropylisoquinolin-3-yl)-[3,3-dimethyl-4-(2-phenyltetrazole-5-carbonyl)piperazin-1-yl]methanone;bis((1-cyclopropylisoquinolin-3-yl)-[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone);[4-[2-(2-fluorophenyl)tetrazole-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone;[4-[2-(3-fluorophenyl)tetrazole-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone;[4-[2-(4-fluorophenyl)tetrazole-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone
CID 158215998
(3-Chloro-5-methoxyphenyl)-[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone;1-[6-[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazine-1-carbonyl]-2-pyridinyl]ethanone;[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(1-ethoxyisoquinolin-3-yl)methanone;[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone;[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(5-methoxythiophen-2-yl)methanone;[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(1-methylindazol-3-yl)methanone;[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(3-methylphenyl)methanone;[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(1-propan-2-yloxyisoquinolin-3-yl)methanone
CID 160444828
(4-Chloro-6-methoxy-2-pyridinyl)-[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone;1-[6-[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazine-1-carbonyl]-2-pyridinyl]ethanone;[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(1-ethoxyisoquinolin-3-yl)methanone;[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone;[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(5-methoxythiophen-2-yl)methanone;[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(1-methylindazol-3-yl)methanone;[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(3-methylphenyl)methanone;[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(1-propan-2-yloxyisoquinolin-3-yl)methanone
CID 161253634

Frequently Asked Questions

What is the IUPAC name of [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[1-(cyclopropylmethoxy)isoquinolin-3-yl]methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5-ethylthiophen-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-propoxyisoquinolin-3-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(6-pyridin-4-yl-2-pyridinyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[4-(trifluoromethyl)pyrimidin-2-yl]methanone?
The IUPAC name of [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[1-(cyclopropylmethoxy)isoquinolin-3-yl]methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5-ethylthiophen-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-propoxyisoquinolin-3-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(6-pyridin-4-yl-2-pyridinyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[4-(trifluoromethyl)pyrimidin-2-yl]methanone (CID 160772937) is [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[1-(cyclopropylmethoxy)isoquinolin-3-yl]methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5-ethylthiophen-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-propoxyisoquinolin-3-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(6-pyridin-4-yl-2-pyridinyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[4-(trifluoromethyl)pyrimidin-2-yl]methanone.
What is the SMILES notation for [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[1-(cyclopropylmethoxy)isoquinolin-3-yl]methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5-ethylthiophen-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-propoxyisoquinolin-3-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(6-pyridin-4-yl-2-pyridinyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[4-(trifluoromethyl)pyrimidin-2-yl]methanone?
The canonical SMILES for [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[1-(cyclopropylmethoxy)isoquinolin-3-yl]methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5-ethylthiophen-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-propoxyisoquinolin-3-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(6-pyridin-4-yl-2-pyridinyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[4-(trifluoromethyl)pyrimidin-2-yl]methanone is CC1(C)CN(C(=O)c2cc3ccccc3c(OCC3CC3)n2)CCN1C(=O)c1ncn(-c2cccc(Cl)c2)n1.CC1(C)CN(C(=O)c2cccc(-c3ccncc3)n2)CCN1C(=O)c1ncn(-c2cccc(Cl)c2)n1.CC1(C)CN(C(=O)c2ccnc(C(F)(F)F)c2)CCN1C(=O)c1ncn(-c2cccc(Cl)c2)n1.CC1(C)CN(C(=O)c2nccc(C(F)(F)F)n2)CCN1C(=O)c1ncn(-c2cccc(Cl)c2)n1.CCCOc1nc(C(=O)N2CCN(C(=O)c3ncn(-c4cccc(Cl)c4)n3)C(C)(C)C2)cc2ccccc12.CCc1ccc(C(=O)N2CCN(C(=O)c3ncn(-c4cccc(Cl)c4)n3)C(C)(C)C2)s1.
What is the InChIKey of [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[1-(cyclopropylmethoxy)isoquinolin-3-yl]methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5-ethylthiophen-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-propoxyisoquinolin-3-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(6-pyridin-4-yl-2-pyridinyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[4-(trifluoromethyl)pyrimidin-2-yl]methanone?
The InChIKey is RZOCYCUAIQHSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN6O3.C28H29ClN6O3.C26H24ClN7O2.C22H20ClF3N6O2.C22H24ClN5O2S.C21H19ClF3N7O2/c1-29(2)17-34(12-13-35(29)28(38)25-31-18-36(33-25)22-8-5-7-21(30)15-22)27(37)24-14-20-6-3-4-9-23(20)26(32-24)39-16-19-10-11-19;1-4-14-38-25-22-11-6-5-8-19(22)15-23(31-25)26(36)33-12-13-34(28(2,3)17-33)27(37)24-30-18-35(32-24)21-10-7-9-20(29)16-21;1-26(2)16-32(24(35)22-8-4-7-21(30-22)18-9-11-28-12-10-18)13-14-33(26)25(36)23-29-17-34(31-23)20-6-3-5-19(27)15-20;1-21(2)12-30(19(33)14-6-7-27-17(10-14)22(24,25)26)8-9-31(21)20(34)18-28-13-32(29-18)16-5-3-4-15(23)11-16;1-4-17-8-9-18(31-17)20(29)26-10-11-27(22(2,3)13-26)21(30)19-24-14-28(25-19)16-7-5-6-15(23)12-16;1-20(2)11-30(18(33)16-26-7-6-15(28-16)21(23,24)25)8-9-31(20)19(34)17-27-12-32(29-17)14-5-3-4-13(22)10-14/h3-9,14-15,18-19H,10-13,16-17H2,1-2H3;5-11,15-16,18H,4,12-14,17H2,1-3H3;3-12,15,17H,13-14,16H2,1-2H3;3-7,10-11,13H,8-9,12H2,1-2H3;5-9,12,14H,4,10-11,13H2,1-3H3;3-7,10,12H,8-9,11H2,1-2H3.
What are the key properties of [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[1-(cyclopropylmethoxy)isoquinolin-3-yl]methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5-ethylthiophen-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-propoxyisoquinolin-3-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(6-pyridin-4-yl-2-pyridinyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[4-(trifluoromethyl)pyrimidin-2-yl]methanone?
[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[1-(cyclopropylmethoxy)isoquinolin-3-yl]methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5-ethylthiophen-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-propoxyisoquinolin-3-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(6-pyridin-4-yl-2-pyridinyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[4-(trifluoromethyl)pyrimidin-2-yl]methanone has a molecular weight of 3024.81 g/mol, XLogP of 23.76, 26 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[1-(cyclopropylmethoxy)isoquinolin-3-yl]methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5-ethylthiophen-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-propoxyisoquinolin-3-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(6-pyridin-4-yl-2-pyridinyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[4-(trifluoromethyl)pyrimidin-2-yl]methanone is sourced from PubChem (CID 160772937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).