2-(4-hydroxycyclohexyl)-5-[4-[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide

C30H37F3N4O2 — CID 156688384

About 2-(4-hydroxycyclohexyl)-5-[4-[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide

2-(4-hydroxycyclohexyl)-5-[4-[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide (PubChem CID 156688384) has the molecular formula C30H37F3N4O2 and a molecular weight of 542.65 g/mol. Its IUPAC name is 2-(4-hydroxycyclohexyl)-5-[4-[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-hydroxycyclohexyl)-5-[4-[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide
• PubChem CID: 156688384
• Molecular Formula: C30H37F3N4O2
• Molecular Weight: 542.65 g/mol
• Exact Mass: 542.29
• IUPAC Name: 2-(4-hydroxycyclohexyl)-5-[4-[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide
• SMILES: NC(=O)c1cc(-c2ccc(C34CC3CN(C3CCN(CC(F)(F)F)CC3)C4)cc2)cnc1C1CCC(O)CC1
• InChI: InChI=1S/C30H37F3N4O2/c31-30(32,33)18-36-11-9-24(10-12-36)37-16-23-14-29(23,17-37)22-5-1-19(2-6-22)21-13-26(28(34)39)27(35-15-21)20-3-7-25(38)8-4-20/h1-2,5-6,13,15,20,23-25,38H,3-4,7-12,14,16-18H2,(H2,34,39)
• InChIKey: NETJODQNNHKDNS-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 82.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.65
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxycyclohexyl)-5-[4-[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide?

The IUPAC name of 2-(4-hydroxycyclohexyl)-5-[4-[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide (CID 156688384) is 2-(4-hydroxycyclohexyl)-5-[4-[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-(4-hydroxycyclohexyl)-5-[4-[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide?

The canonical SMILES for 2-(4-hydroxycyclohexyl)-5-[4-[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide is NC(=O)c1cc(-c2ccc(C34CC3CN(C3CCN(CC(F)(F)F)CC3)C4)cc2)cnc1C1CCC(O)CC1.

What is the InChIKey of 2-(4-hydroxycyclohexyl)-5-[4-[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide?

The InChIKey is NETJODQNNHKDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N4O2/c31-30(32,33)18-36-11-9-24(10-12-36)37-16-23-14-29(23,17-37)22-5-1-19(2-6-22)21-13-26(28(34)39)27(35-15-21)20-3-7-25(38)8-4-20/h1-2,5-6,13,15,20,23-25,38H,3-4,7-12,14,16-18H2,(H2,34,39).

What are the key properties of 2-(4-hydroxycyclohexyl)-5-[4-[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide?

2-(4-hydroxycyclohexyl)-5-[4-[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide has a molecular weight of 542.65 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-hydroxycyclohexyl)-5-[4-[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 156688384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).