benzyl piperazine-1-carboxylate;(3-cyclohexyl-4-cyclopentyloxyphenyl)-[4-[3-fluoro-5-(4-propyltriazol-1-yl)benzoyl]piperazin-1-yl]methanone;3-fluoro-5-(4-propyltriazol-1-yl)benzoic acid;[3-fluoro-5-(4-propyltriazol-1-yl)phenyl]-piperidin-1-ylmethanone;methane;methyl 3-(4-ethyltriazol-1-yl)-5-fluorobenzoate

C89H111F4N17O10 — CID 163477291

IUPACbenzyl piperazine-1-carboxylate;(3-cyclohexyl-4-cyclopentyloxyphenyl)-[4-[3-fluoro-5-(4-propyltriazol-1-yl)benzoyl]piperazin-1-yl]methanone;3-fluoro-5-(4-propyltriazol-1-yl)benzoic acid;[3-fluoro-5-(4-propyltriazol-1-yl)phenyl]-piperidin-1-ylmethanone;methane;methyl 3-(4-ethyltriazol-1-yl)-5-fluorobenzoate
SMILESC.C.CCCc1cn(-c2cc(F)cc(C(=O)N3CCCCC3)c2)nn1.CCCc1cn(-c2cc(F)cc(C(=O)N3CCN(C(=O)c4ccc(OC5CCCC5)c(C5CCCCC5)c4)CC3)c2)nn1.CCCc1cn(-c2cc(F)cc(C(=O)O)c2)nn1.CCc1cn(-c2cc(F)cc(C(=O)OC)c2)nn1.O=C(OCc1ccccc1)N1CCNCC1
InChIInChI=1S/C34H42FN5O3.C17H21FN4O.2C12H12FN3O2.C12H16N2O2.2CH4/c1-2-8-28-23-40(37-36-28)29-20-26(19-27(35)22-29)34(42)39-17-15-38(16-18-39)33(41)25-13-14-32(43-30-11-6-7-12-30)31(21-25)24-9-4-3-5-10-24;1-2-6-15-12-22(20-19-15)16-10-13(9-14(18)11-16)17(23)21-7-4-3-5-8-21;1-3-10-7-16(15-14-10)11-5-8(12(17)18-2)4-9(13)6-11;1-2-3-10-7-16(15-14-10)11-5-8(12(17)18)4-9(13)6-11;15-12(14-8-6-13-7-9-14)16-10-11-4-2-1-3-5-11;;/h13-14,19-24,30H,2-12,15-18H2,1H3;9-12H,2-8H2,1H3;4-7H,3H2,1-2H3;4-7H,2-3H2,1H3,(H,17,18);1-5,13H,6-10H2;2*1H4
InChIKeyCBOAWVQHRBUFQJ-UHFFFAOYSA-N
MW1654.97 g/mol
LogP15.62
Rot. Bonds21

About benzyl piperazine-1-carboxylate;(3-cyclohexyl-4-cyclopentyloxyphenyl)-[4-[3-fluoro-5-(4-propyltriazol-1-yl)benzoyl]piperazin-1-yl]methanone;3-fluoro-5-(4-propyltriazol-1-yl)benzoic acid;[3-fluoro-5-(4-propyltriazol-1-yl)phenyl]-piperidin-1-ylmethanone;methane;methyl 3-(4-ethyltriazol-1-yl)-5-fluorobenzoate

benzyl piperazine-1-carboxylate;(3-cyclohexyl-4-cyclopentyloxyphenyl)-[4-[3-fluoro-5-(4-propyltriazol-1-yl)benzoyl]piperazin-1-yl]methanone;3-fluoro-5-(4-propyltriazol-1-yl)benzoic acid;[3-fluoro-5-(4-propyltriazol-1-yl)phenyl]-piperidin-1-ylmethanone;methane;methyl 3-(4-ethyltriazol-1-yl)-5-fluorobenzoate (PubChem CID 163477291) has the molecular formula C89H111F4N17O10 and a molecular weight of 1654.97 g/mol. Its IUPAC name is benzyl piperazine-1-carboxylate;(3-cyclohexyl-4-cyclopentyloxyphenyl)-[4-[3-fluoro-5-(4-propyltriazol-1-yl)benzoyl]piperazin-1-yl]methanone;3-fluoro-5-(4-propyltriazol-1-yl)benzoic acid;[3-fluoro-5-(4-propyltriazol-1-yl)phenyl]-piperidin-1-ylmethanone;methane;methyl 3-(4-ethyltriazol-1-yl)-5-fluorobenzoate.

Molecular Properties

Compound Namebenzyl piperazine-1-carboxylate;(3-cyclohexyl-4-cyclopentyloxyphenyl)-[4-[3-fluoro-5-(4-propyltriazol-1-yl)benzoyl]piperazin-1-yl]methanone;3-fluoro-5-(4-propyltriazol-1-yl)benzoic acid;[3-fluoro-5-(4-propyltriazol-1-yl)phenyl]-piperidin-1-ylmethanone;methane;methyl 3-(4-ethyltriazol-1-yl)-5-fluorobenzoate
PubChem CID163477291
Molecular FormulaC89H111F4N17O10
Molecular Weight1654.97 g/mol
Exact Mass1653.86
IUPAC Namebenzyl piperazine-1-carboxylate;(3-cyclohexyl-4-cyclopentyloxyphenyl)-[4-[3-fluoro-5-(4-propyltriazol-1-yl)benzoyl]piperazin-1-yl]methanone;3-fluoro-5-(4-propyltriazol-1-yl)benzoic acid;[3-fluoro-5-(4-propyltriazol-1-yl)phenyl]-piperidin-1-ylmethanone;methane;methyl 3-(4-ethyltriazol-1-yl)-5-fluorobenzoate
SMILESC.C.CCCc1cn(-c2cc(F)cc(C(=O)N3CCCCC3)c2)nn1.CCCc1cn(-c2cc(F)cc(C(=O)N3CCN(C(=O)c4ccc(OC5CCCC5)c(C5CCCCC5)c4)CC3)c2)nn1.CCCc1cn(-c2cc(F)cc(C(=O)O)c2)nn1.CCc1cn(-c2cc(F)cc(C(=O)OC)c2)nn1.O=C(OCc1ccccc1)N1CCNCC1
InChIInChI=1S/C34H42FN5O3.C17H21FN4O.2C12H12FN3O2.C12H16N2O2.2CH4/c1-2-8-28-23-40(37-36-28)29-20-26(19-27(35)22-29)34(42)39-17-15-38(16-18-39)33(41)25-13-14-32(43-30-11-6-7-12-30)31(21-25)24-9-4-3-5-10-24;1-2-6-15-12-22(20-19-15)16-10-13(9-14(18)11-16)17(23)21-7-4-3-5-8-21;1-3-10-7-16(15-14-10)11-5-8(12(17)18-2)4-9(13)6-11;1-2-3-10-7-16(15-14-10)11-5-8(12(17)18)4-9(13)6-11;15-12(14-8-6-13-7-9-14)16-10-11-4-2-1-3-5-11;;/h13-14,19-24,30H,2-12,15-18H2,1H3;9-12H,2-8H2,1H3;4-7H,3H2,1-2H3;4-7H,2-3H2,1H3,(H,17,18);1-5,13H,6-10H2;2*1H4
InChIKeyCBOAWVQHRBUFQJ-UHFFFAOYSA-N
XLogP15.62
TPSA298.17 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds21
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001654.97
LogP ≤ 515.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Analyze benzyl piperazine-1-carboxylate;(3-cyclohexyl-4-cyclopentyloxyphenyl)-[4-[3-fluoro-5-(4-propyltriazol-1-yl)benzoyl]piperazin-1-yl]methanone;3-fluoro-5-(4-propyltriazol-1-yl)benzoic acid;[3-fluoro-5-(4-propyltriazol-1-yl)phenyl]-piperidin-1-ylmethanone;methane;methyl 3-(4-ethyltriazol-1-yl)-5-fluorobenzoate with MolForge

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Related Compounds

[4-[(2R)-butan-2-yl]oxy-3-[4-(trifluoromethyl)cyclohexyl]phenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone
CID 130471539
2-amino-N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl]-N,2-dimethylpropanamide;bis(2,2,2-trifluoroacetic acid)
CID 146484887
[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-[3-fluoro-5-(piperazin-1-ylmethyl)phenoxy]piperidin-1-yl]methanone
CID 146561612
[3-(4,4-difluorocyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone
CID 127048737
[4-(3-bromo-5-piperazin-1-ylbenzoyl)piperazin-1-yl]-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone;dihydrochloride
CID 127053084
benzyl 4-(4-fluoro-3-methylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110809156
[1-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluoroanilino]-2-methyl-1-oxopropan-2-yl]azanium
CID 162475080
benzyl 4-(5-carbamoyl-2-fluoroanilino)piperidine-1-carboxylate
CID 114280143
benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 11154253
benzyl piperidine-1-carboxylate
CID 158057698
benzyl 4-(4-methoxy-3-prop-2-enylbenzoyl)piperazine-1-carboxylate
CID 59727907
benzyl (3S)-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate
CID 143163526

Frequently Asked Questions

What is the IUPAC name of benzyl piperazine-1-carboxylate;(3-cyclohexyl-4-cyclopentyloxyphenyl)-[4-[3-fluoro-5-(4-propyltriazol-1-yl)benzoyl]piperazin-1-yl]methanone;3-fluoro-5-(4-propyltriazol-1-yl)benzoic acid;[3-fluoro-5-(4-propyltriazol-1-yl)phenyl]-piperidin-1-ylmethanone;methane;methyl 3-(4-ethyltriazol-1-yl)-5-fluorobenzoate?
The IUPAC name of benzyl piperazine-1-carboxylate;(3-cyclohexyl-4-cyclopentyloxyphenyl)-[4-[3-fluoro-5-(4-propyltriazol-1-yl)benzoyl]piperazin-1-yl]methanone;3-fluoro-5-(4-propyltriazol-1-yl)benzoic acid;[3-fluoro-5-(4-propyltriazol-1-yl)phenyl]-piperidin-1-ylmethanone;methane;methyl 3-(4-ethyltriazol-1-yl)-5-fluorobenzoate (CID 163477291) is benzyl piperazine-1-carboxylate;(3-cyclohexyl-4-cyclopentyloxyphenyl)-[4-[3-fluoro-5-(4-propyltriazol-1-yl)benzoyl]piperazin-1-yl]methanone;3-fluoro-5-(4-propyltriazol-1-yl)benzoic acid;[3-fluoro-5-(4-propyltriazol-1-yl)phenyl]-piperidin-1-ylmethanone;methane;methyl 3-(4-ethyltriazol-1-yl)-5-fluorobenzoate.
What is the SMILES notation for benzyl piperazine-1-carboxylate;(3-cyclohexyl-4-cyclopentyloxyphenyl)-[4-[3-fluoro-5-(4-propyltriazol-1-yl)benzoyl]piperazin-1-yl]methanone;3-fluoro-5-(4-propyltriazol-1-yl)benzoic acid;[3-fluoro-5-(4-propyltriazol-1-yl)phenyl]-piperidin-1-ylmethanone;methane;methyl 3-(4-ethyltriazol-1-yl)-5-fluorobenzoate?
The canonical SMILES for benzyl piperazine-1-carboxylate;(3-cyclohexyl-4-cyclopentyloxyphenyl)-[4-[3-fluoro-5-(4-propyltriazol-1-yl)benzoyl]piperazin-1-yl]methanone;3-fluoro-5-(4-propyltriazol-1-yl)benzoic acid;[3-fluoro-5-(4-propyltriazol-1-yl)phenyl]-piperidin-1-ylmethanone;methane;methyl 3-(4-ethyltriazol-1-yl)-5-fluorobenzoate is C.C.CCCc1cn(-c2cc(F)cc(C(=O)N3CCCCC3)c2)nn1.CCCc1cn(-c2cc(F)cc(C(=O)N3CCN(C(=O)c4ccc(OC5CCCC5)c(C5CCCCC5)c4)CC3)c2)nn1.CCCc1cn(-c2cc(F)cc(C(=O)O)c2)nn1.CCc1cn(-c2cc(F)cc(C(=O)OC)c2)nn1.O=C(OCc1ccccc1)N1CCNCC1.
What is the InChIKey of benzyl piperazine-1-carboxylate;(3-cyclohexyl-4-cyclopentyloxyphenyl)-[4-[3-fluoro-5-(4-propyltriazol-1-yl)benzoyl]piperazin-1-yl]methanone;3-fluoro-5-(4-propyltriazol-1-yl)benzoic acid;[3-fluoro-5-(4-propyltriazol-1-yl)phenyl]-piperidin-1-ylmethanone;methane;methyl 3-(4-ethyltriazol-1-yl)-5-fluorobenzoate?
The InChIKey is CBOAWVQHRBUFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42FN5O3.C17H21FN4O.2C12H12FN3O2.C12H16N2O2.2CH4/c1-2-8-28-23-40(37-36-28)29-20-26(19-27(35)22-29)34(42)39-17-15-38(16-18-39)33(41)25-13-14-32(43-30-11-6-7-12-30)31(21-25)24-9-4-3-5-10-24;1-2-6-15-12-22(20-19-15)16-10-13(9-14(18)11-16)17(23)21-7-4-3-5-8-21;1-3-10-7-16(15-14-10)11-5-8(12(17)18-2)4-9(13)6-11;1-2-3-10-7-16(15-14-10)11-5-8(12(17)18)4-9(13)6-11;15-12(14-8-6-13-7-9-14)16-10-11-4-2-1-3-5-11;;/h13-14,19-24,30H,2-12,15-18H2,1H3;9-12H,2-8H2,1H3;4-7H,3H2,1-2H3;4-7H,2-3H2,1H3,(H,17,18);1-5,13H,6-10H2;2*1H4.
What are the key properties of benzyl piperazine-1-carboxylate;(3-cyclohexyl-4-cyclopentyloxyphenyl)-[4-[3-fluoro-5-(4-propyltriazol-1-yl)benzoyl]piperazin-1-yl]methanone;3-fluoro-5-(4-propyltriazol-1-yl)benzoic acid;[3-fluoro-5-(4-propyltriazol-1-yl)phenyl]-piperidin-1-ylmethanone;methane;methyl 3-(4-ethyltriazol-1-yl)-5-fluorobenzoate?
benzyl piperazine-1-carboxylate;(3-cyclohexyl-4-cyclopentyloxyphenyl)-[4-[3-fluoro-5-(4-propyltriazol-1-yl)benzoyl]piperazin-1-yl]methanone;3-fluoro-5-(4-propyltriazol-1-yl)benzoic acid;[3-fluoro-5-(4-propyltriazol-1-yl)phenyl]-piperidin-1-ylmethanone;methane;methyl 3-(4-ethyltriazol-1-yl)-5-fluorobenzoate has a molecular weight of 1654.97 g/mol, XLogP of 15.62, 21 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl piperazine-1-carboxylate;(3-cyclohexyl-4-cyclopentyloxyphenyl)-[4-[3-fluoro-5-(4-propyltriazol-1-yl)benzoyl]piperazin-1-yl]methanone;3-fluoro-5-(4-propyltriazol-1-yl)benzoic acid;[3-fluoro-5-(4-propyltriazol-1-yl)phenyl]-piperidin-1-ylmethanone;methane;methyl 3-(4-ethyltriazol-1-yl)-5-fluorobenzoate is sourced from PubChem (CID 163477291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).