4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)-N-(piperidin-4-ylmethyl)piperazine-1-carboxamide;4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperazine-1-carboxamide;hydrochloride

C75H78Cl3F3N16O4S — CID 159109115

About 4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)-N-(piperidin-4-ylmethyl)piperazine-1-carboxamide;4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperazine-1-carboxamide;hydrochloride

4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)-N-(piperidin-4-ylmethyl)piperazine-1-carboxamide;4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperazine-1-carboxamide;hydrochloride (PubChem CID 159109115) has the molecular formula C75H78Cl3F3N16O4S and a molecular weight of 1462.98 g/mol. Its IUPAC name is 4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)-N-(piperidin-4-ylmethyl)piperazine-1-carboxamide;4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperazine-1-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)-N-(piperidin-4-ylmethyl)piperazine-1-carboxamide;4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperazine-1-carboxamide;hydrochloride
• PubChem CID: 159109115
• Molecular Formula: C75H78Cl3F3N16O4S
• Molecular Weight: 1462.98 g/mol
• Exact Mass: 1460.51
• IUPAC Name: 4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)-N-(piperidin-4-ylmethyl)piperazine-1-carboxamide;4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperazine-1-carboxamide;hydrochloride
• SMILES: Cc1nccn1CC1=Cc2cccnc2C(N2CCN(C(=O)N(CC3CCN(S(=O)(=O)C(F)(F)F)CC3)c3ccc(C#N)cc3)CC2)c2ccc(Cl)cc21.Cc1nccn1CC1=Cc2cccnc2C(N2CCN(C(=O)N(CC3CCNCC3)c3ccc(C#N)cc3)CC2)c2ccc(Cl)cc21.Cl
• InChI: InChI=1S/C38H38ClF3N8O3S.C37H39ClN8O.ClH/c1-26-44-13-16-48(26)25-30-21-29-3-2-12-45-35(29)36(33-9-6-31(39)22-34(30)33)46-17-19-47(20-18-46)37(51)50(32-7-4-27(23-43)5-8-32)24-28-10-14-49(15-11-28)54(52,53)38(40,41)42;1-26-41-15-16-45(26)25-30-21-29-3-2-12-42-35(29)36(33-9-6-31(38)22-34(30)33)43-17-19-44(20-18-43)37(47)46(24-28-10-13-40-14-11-28)32-7-4-27(23-39)5-8-32;/h2-9,12-13,16,21-22,28,36H,10-11,14-15,17-20,24-25H2,1H3;2-9,12,15-16,21-22,28,36,40H,10-11,13-14,17-20,24-25H2,1H3;1H
• InChIKey: FYEACCWTNHIIJB-UHFFFAOYSA-N
• XLogP: 12.98
• TPSA: 211.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1462.98
LogP ≤ 5	12.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)-N-(piperidin-4-ylmethyl)piperazine-1-carboxamide;4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperazine-1-carboxamide;hydrochloride?

The IUPAC name of 4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)-N-(piperidin-4-ylmethyl)piperazine-1-carboxamide;4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperazine-1-carboxamide;hydrochloride (CID 159109115) is 4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)-N-(piperidin-4-ylmethyl)piperazine-1-carboxamide;4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperazine-1-carboxamide;hydrochloride.

What is the SMILES notation for 4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)-N-(piperidin-4-ylmethyl)piperazine-1-carboxamide;4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperazine-1-carboxamide;hydrochloride?

The canonical SMILES for 4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)-N-(piperidin-4-ylmethyl)piperazine-1-carboxamide;4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperazine-1-carboxamide;hydrochloride is Cc1nccn1CC1=Cc2cccnc2C(N2CCN(C(=O)N(CC3CCN(S(=O)(=O)C(F)(F)F)CC3)c3ccc(C#N)cc3)CC2)c2ccc(Cl)cc21.Cc1nccn1CC1=Cc2cccnc2C(N2CCN(C(=O)N(CC3CCNCC3)c3ccc(C#N)cc3)CC2)c2ccc(Cl)cc21.Cl.

What is the InChIKey of 4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)-N-(piperidin-4-ylmethyl)piperazine-1-carboxamide;4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperazine-1-carboxamide;hydrochloride?

The InChIKey is FYEACCWTNHIIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38ClF3N8O3S.C37H39ClN8O.ClH/c1-26-44-13-16-48(26)25-30-21-29-3-2-12-45-35(29)36(33-9-6-31(39)22-34(30)33)46-17-19-47(20-18-46)37(51)50(32-7-4-27(23-43)5-8-32)24-28-10-14-49(15-11-28)54(52,53)38(40,41)42;1-26-41-15-16-45(26)25-30-21-29-3-2-12-42-35(29)36(33-9-6-31(38)22-34(30)33)43-17-19-44(20-18-43)37(47)46(24-28-10-13-40-14-11-28)32-7-4-27(23-39)5-8-32;/h2-9,12-13,16,21-22,28,36H,10-11,14-15,17-20,24-25H2,1H3;2-9,12,15-16,21-22,28,36,40H,10-11,13-14,17-20,24-25H2,1H3;1H.

What are the key properties of 4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)-N-(piperidin-4-ylmethyl)piperazine-1-carboxamide;4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperazine-1-carboxamide;hydrochloride?

4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)-N-(piperidin-4-ylmethyl)piperazine-1-carboxamide;4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperazine-1-carboxamide;hydrochloride has a molecular weight of 1462.98 g/mol, XLogP of 12.98, 13 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)-N-(piperidin-4-ylmethyl)piperazine-1-carboxamide;4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperazine-1-carboxamide;hydrochloride is sourced from PubChem (CID 159109115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).