4-[13-chloro-9-[(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-(trifluoromethyl)phenyl]piperidine-1-carboxamide;13-chloro-9-[(2-methylimidazol-1-yl)methyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;trihydrochloride

C56H57Cl5F3N9O — CID 158295691

About 4-[13-chloro-9-[(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-(trifluoromethyl)phenyl]piperidine-1-carboxamide;13-chloro-9-[(2-methylimidazol-1-yl)methyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;trihydrochloride

4-[13-chloro-9-[(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-(trifluoromethyl)phenyl]piperidine-1-carboxamide;13-chloro-9-[(2-methylimidazol-1-yl)methyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;trihydrochloride (PubChem CID 158295691) has the molecular formula C56H57Cl5F3N9O and a molecular weight of 1106.39 g/mol. Its IUPAC name is 4-[13-chloro-9-[(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-(trifluoromethyl)phenyl]piperidine-1-carboxamide;13-chloro-9-[(2-methylimidazol-1-yl)methyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;trihydrochloride.

Molecular Properties

• Compound Name: 4-[13-chloro-9-[(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-(trifluoromethyl)phenyl]piperidine-1-carboxamide;13-chloro-9-[(2-methylimidazol-1-yl)methyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;trihydrochloride
• PubChem CID: 158295691
• Molecular Formula: C56H57Cl5F3N9O
• Molecular Weight: 1106.39 g/mol
• Exact Mass: 1103.31
• IUPAC Name: 4-[13-chloro-9-[(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-(trifluoromethyl)phenyl]piperidine-1-carboxamide;13-chloro-9-[(2-methylimidazol-1-yl)methyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;trihydrochloride
• SMILES: Cc1nccn1CC1=Cc2cc(Cl)ccc2C(C2CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)c2ncccc21.Cc1nccn1CC1=Cc2cc(Cl)ccc2C(C2CCNCC2)c2ncccc21.Cl.Cl.Cl
• InChI: InChI=1S/C32H29ClF3N5O.C24H25ClN4.3ClH/c1-20-37-13-16-41(20)19-23-17-22-18-25(33)6-9-27(22)29(30-28(23)3-2-12-38-30)21-10-14-40(15-11-21)31(42)39-26-7-4-24(5-8-26)32(34,35)36;1-16-27-11-12-29(16)15-19-13-18-14-20(25)4-5-21(18)23(17-6-9-26-10-7-17)24-22(19)3-2-8-28-24;;;/h2-9,12-13,16-18,21,29H,10-11,14-15,19H2,1H3,(H,39,42);2-5,8,11-14,17,23,26H,6-7,9-10,15H2,1H3;3*1H
• InChIKey: XHJGSFOMMHGJOQ-UHFFFAOYSA-N
• XLogP: 14.08
• TPSA: 105.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1106.39
LogP ≤ 5	14.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[13-chloro-9-[(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-(trifluoromethyl)phenyl]piperidine-1-carboxamide;13-chloro-9-[(2-methylimidazol-1-yl)methyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;trihydrochloride?

The IUPAC name of 4-[13-chloro-9-[(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-(trifluoromethyl)phenyl]piperidine-1-carboxamide;13-chloro-9-[(2-methylimidazol-1-yl)methyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;trihydrochloride (CID 158295691) is 4-[13-chloro-9-[(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-(trifluoromethyl)phenyl]piperidine-1-carboxamide;13-chloro-9-[(2-methylimidazol-1-yl)methyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;trihydrochloride.

What is the SMILES notation for 4-[13-chloro-9-[(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-(trifluoromethyl)phenyl]piperidine-1-carboxamide;13-chloro-9-[(2-methylimidazol-1-yl)methyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;trihydrochloride?

The canonical SMILES for 4-[13-chloro-9-[(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-(trifluoromethyl)phenyl]piperidine-1-carboxamide;13-chloro-9-[(2-methylimidazol-1-yl)methyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;trihydrochloride is Cc1nccn1CC1=Cc2cc(Cl)ccc2C(C2CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)c2ncccc21.Cc1nccn1CC1=Cc2cc(Cl)ccc2C(C2CCNCC2)c2ncccc21.Cl.Cl.Cl.

What is the InChIKey of 4-[13-chloro-9-[(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-(trifluoromethyl)phenyl]piperidine-1-carboxamide;13-chloro-9-[(2-methylimidazol-1-yl)methyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;trihydrochloride?

The InChIKey is XHJGSFOMMHGJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClF3N5O.C24H25ClN4.3ClH/c1-20-37-13-16-41(20)19-23-17-22-18-25(33)6-9-27(22)29(30-28(23)3-2-12-38-30)21-10-14-40(15-11-21)31(42)39-26-7-4-24(5-8-26)32(34,35)36;1-16-27-11-12-29(16)15-19-13-18-14-20(25)4-5-21(18)23(17-6-9-26-10-7-17)24-22(19)3-2-8-28-24;;;/h2-9,12-13,16-18,21,29H,10-11,14-15,19H2,1H3,(H,39,42);2-5,8,11-14,17,23,26H,6-7,9-10,15H2,1H3;3*1H.

What are the key properties of 4-[13-chloro-9-[(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-(trifluoromethyl)phenyl]piperidine-1-carboxamide;13-chloro-9-[(2-methylimidazol-1-yl)methyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;trihydrochloride?

4-[13-chloro-9-[(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-(trifluoromethyl)phenyl]piperidine-1-carboxamide;13-chloro-9-[(2-methylimidazol-1-yl)methyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;trihydrochloride has a molecular weight of 1106.39 g/mol, XLogP of 14.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[13-chloro-9-[(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-(trifluoromethyl)phenyl]piperidine-1-carboxamide;13-chloro-9-[(2-methylimidazol-1-yl)methyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;trihydrochloride is sourced from PubChem (CID 158295691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).