2-[3-[4-(difluoromethoxy)phenyl]-5-ethyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-phenyl-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-phenyl-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-phenyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C98H95F8N27O9 — CID 161473559

IUPAC2-[3-[4-(difluoromethoxy)phenyl]-5-ethyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-phenyl-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-phenyl-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-phenyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCCc1nc(-c2ccc(OC(F)F)cc2)nn1CC(=O)N1CCN(c2ncccn2)CC1.COc1cc(N2CCN(C(=O)Cn3nc(-c4ccc(OC(F)F)cc4)nc3-c3ccccc3)CC2)ncn1.O=C(Cn1nc(-c2ccc(OC(F)F)cc2)nc1-c1ccccc1)N1CCN(c2ccccn2)CC1.O=C(Cn1nc(-c2ccc(OC(F)F)cc2)nc1-c1ccccc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C26H25F2N7O3.C26H24F2N6O2.C25H23F2N7O2.C21H23F2N7O2/c1-37-22-15-21(29-17-30-22)33-11-13-34(14-12-33)23(36)16-35-25(19-5-3-2-4-6-19)31-24(32-35)18-7-9-20(10-8-18)38-26(27)28;27-26(28)36-21-11-9-19(10-12-21)24-30-25(20-6-2-1-3-7-20)34(31-24)18-23(35)33-16-14-32(15-17-33)22-8-4-5-13-29-22;26-24(27)36-20-9-7-18(8-10-20)22-30-23(19-5-2-1-3-6-19)34(31-22)17-21(35)32-13-15-33(16-14-32)25-28-11-4-12-29-25;1-2-17-26-19(15-4-6-16(7-5-15)32-20(22)23)27-30(17)14-18(31)28-10-12-29(13-11-28)21-24-8-3-9-25-21/h2-10,15,17,26H,11-14,16H2,1H3;1-13,26H,14-18H2;1-12,24H,13-17H2;3-9,20H,2,10-14H2,1H3
InChIKeyWDKHKUPNOZIOFX-UHFFFAOYSA-N
MW1947.00 g/mol
LogP12.92
Rot. Bonds29

About 2-[3-[4-(difluoromethoxy)phenyl]-5-ethyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-phenyl-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-phenyl-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-phenyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-[3-[4-(difluoromethoxy)phenyl]-5-ethyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-phenyl-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-phenyl-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-phenyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 161473559) has the molecular formula C98H95F8N27O9 and a molecular weight of 1947.00 g/mol. Its IUPAC name is 2-[3-[4-(difluoromethoxy)phenyl]-5-ethyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-phenyl-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-phenyl-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-phenyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3-[4-(difluoromethoxy)phenyl]-5-ethyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-phenyl-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-phenyl-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-phenyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID161473559
Molecular FormulaC98H95F8N27O9
Molecular Weight1947.00 g/mol
Exact Mass1945.77
IUPAC Name2-[3-[4-(difluoromethoxy)phenyl]-5-ethyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-phenyl-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-phenyl-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-phenyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCCc1nc(-c2ccc(OC(F)F)cc2)nn1CC(=O)N1CCN(c2ncccn2)CC1.COc1cc(N2CCN(C(=O)Cn3nc(-c4ccc(OC(F)F)cc4)nc3-c3ccccc3)CC2)ncn1.O=C(Cn1nc(-c2ccc(OC(F)F)cc2)nc1-c1ccccc1)N1CCN(c2ccccn2)CC1.O=C(Cn1nc(-c2ccc(OC(F)F)cc2)nc1-c1ccccc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C26H25F2N7O3.C26H24F2N6O2.C25H23F2N7O2.C21H23F2N7O2/c1-37-22-15-21(29-17-30-22)33-11-13-34(14-12-33)23(36)16-35-25(19-5-3-2-4-6-19)31-24(32-35)18-7-9-20(10-8-18)38-26(27)28;27-26(28)36-21-11-9-19(10-12-21)24-30-25(20-6-2-1-3-7-20)34(31-24)18-23(35)33-16-14-32(15-17-33)22-8-4-5-13-29-22;26-24(27)36-20-9-7-18(8-10-20)22-30-23(19-5-2-1-3-6-19)34(31-22)17-21(35)32-13-15-33(16-14-32)25-28-11-4-12-29-25;1-2-17-26-19(15-4-6-16(7-5-15)32-20(22)23)27-30(17)14-18(31)28-10-12-29(13-11-28)21-24-8-3-9-25-21/h2-10,15,17,26H,11-14,16H2,1H3;1-13,26H,14-18H2;1-12,24H,13-17H2;3-9,20H,2,10-14H2,1H3
InChIKeyWDKHKUPNOZIOFX-UHFFFAOYSA-N
XLogP12.92
TPSA353.42 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds29
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001947.00
LogP ≤ 512.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

Analyze 2-[3-[4-(difluoromethoxy)phenyl]-5-ethyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-phenyl-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-phenyl-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-phenyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

2-[3,5-Bis(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]ethanone
CID 71667700
2-[5-(4-Fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone
CID 89693342
2-[3-[4-(Difluoromethoxy)phenyl]-5-phenyl-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone
CID 89693466
2-[3-[4-(Difluoromethoxy)phenyl]-5-phenyl-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 89693468
2-[3-[4-(Difluoromethoxy)phenyl]-5-phenyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 89693469
2-[5-[4-(Difluoromethoxy)phenyl]-3-phenyl-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 89693470
2-[3-[4-(Difluoromethoxy)phenyl]-5-propyl-1,2,4-triazol-1-yl]-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone
CID 89693586
5-[1-Methyl-5-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[1-methyl-5-[(2-piperidin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 157049834
tert-butyl 4-[3-fluoro-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate;N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;4-[3-fluoro-5-(4-propan-2-ylpiperazin-1-yl)phenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
CID 157133710
[5-(4-Fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone;[5-(4-methoxyphenyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone;[5-(4-methoxyphenyl)-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone;[5-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone;piperidin-1-yl-[5-piperidin-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone;piperidin-1-yl-[5-pyrimidin-5-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 157202689
CID 157665958
CID 157665958
5-[5-Methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
CID 157761791

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(difluoromethoxy)phenyl]-5-ethyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-phenyl-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-phenyl-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-phenyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[3-[4-(difluoromethoxy)phenyl]-5-ethyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-phenyl-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-phenyl-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-phenyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 161473559) is 2-[3-[4-(difluoromethoxy)phenyl]-5-ethyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-phenyl-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-phenyl-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-phenyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[3-[4-(difluoromethoxy)phenyl]-5-ethyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-phenyl-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-phenyl-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-phenyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[3-[4-(difluoromethoxy)phenyl]-5-ethyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-phenyl-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-phenyl-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-phenyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is CCc1nc(-c2ccc(OC(F)F)cc2)nn1CC(=O)N1CCN(c2ncccn2)CC1.COc1cc(N2CCN(C(=O)Cn3nc(-c4ccc(OC(F)F)cc4)nc3-c3ccccc3)CC2)ncn1.O=C(Cn1nc(-c2ccc(OC(F)F)cc2)nc1-c1ccccc1)N1CCN(c2ccccn2)CC1.O=C(Cn1nc(-c2ccc(OC(F)F)cc2)nc1-c1ccccc1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-[3-[4-(difluoromethoxy)phenyl]-5-ethyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-phenyl-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-phenyl-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-phenyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is WDKHKUPNOZIOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N7O3.C26H24F2N6O2.C25H23F2N7O2.C21H23F2N7O2/c1-37-22-15-21(29-17-30-22)33-11-13-34(14-12-33)23(36)16-35-25(19-5-3-2-4-6-19)31-24(32-35)18-7-9-20(10-8-18)38-26(27)28;27-26(28)36-21-11-9-19(10-12-21)24-30-25(20-6-2-1-3-7-20)34(31-24)18-23(35)33-16-14-32(15-17-33)22-8-4-5-13-29-22;26-24(27)36-20-9-7-18(8-10-20)22-30-23(19-5-2-1-3-6-19)34(31-22)17-21(35)32-13-15-33(16-14-32)25-28-11-4-12-29-25;1-2-17-26-19(15-4-6-16(7-5-15)32-20(22)23)27-30(17)14-18(31)28-10-12-29(13-11-28)21-24-8-3-9-25-21/h2-10,15,17,26H,11-14,16H2,1H3;1-13,26H,14-18H2;1-12,24H,13-17H2;3-9,20H,2,10-14H2,1H3.
What are the key properties of 2-[3-[4-(difluoromethoxy)phenyl]-5-ethyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-phenyl-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-phenyl-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-phenyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-[3-[4-(difluoromethoxy)phenyl]-5-ethyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-phenyl-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-phenyl-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-phenyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 1947.00 g/mol, XLogP of 12.92, 29 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(difluoromethoxy)phenyl]-5-ethyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-phenyl-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-phenyl-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[3-[4-(difluoromethoxy)phenyl]-5-phenyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 161473559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).