3-chloro-2,6-dimethyl-N,N-di(propan-2-yl)-5-[4-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]phenyl]pyridine-4-carboxamide

C33H39ClF3N3O — CID 90863457

About 3-chloro-2,6-dimethyl-N,N-di(propan-2-yl)-5-[4-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]phenyl]pyridine-4-carboxamide

3-chloro-2,6-dimethyl-N,N-di(propan-2-yl)-5-[4-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]phenyl]pyridine-4-carboxamide (PubChem CID 90863457) has the molecular formula C33H39ClF3N3O and a molecular weight of 586.14 g/mol. Its IUPAC name is 3-chloro-2,6-dimethyl-N,N-di(propan-2-yl)-5-[4-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]phenyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-2,6-dimethyl-N,N-di(propan-2-yl)-5-[4-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]phenyl]pyridine-4-carboxamide
• PubChem CID: 90863457
• Molecular Formula: C33H39ClF3N3O
• Molecular Weight: 586.14 g/mol
• Exact Mass: 585.27
• IUPAC Name: 3-chloro-2,6-dimethyl-N,N-di(propan-2-yl)-5-[4-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]phenyl]pyridine-4-carboxamide
• SMILES: Cc1nc(C)c(-c2ccc(-c3ccc(CN4CCC(C(F)(F)F)CC4)cc3)cc2)c(C(=O)N(C(C)C)C(C)C)c1Cl
• InChI: InChI=1S/C33H39ClF3N3O/c1-20(2)40(21(3)4)32(41)30-29(22(5)38-23(6)31(30)34)27-13-11-26(12-14-27)25-9-7-24(8-10-25)19-39-17-15-28(16-18-39)33(35,36)37/h7-14,20-21,28H,15-19H2,1-6H3
• InChIKey: HWFBQEIGZWVFSE-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 36.44 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.14
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,6-dimethyl-N,N-di(propan-2-yl)-5-[4-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]phenyl]pyridine-4-carboxamide?

The IUPAC name of 3-chloro-2,6-dimethyl-N,N-di(propan-2-yl)-5-[4-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]phenyl]pyridine-4-carboxamide (CID 90863457) is 3-chloro-2,6-dimethyl-N,N-di(propan-2-yl)-5-[4-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]phenyl]pyridine-4-carboxamide.

What is the SMILES notation for 3-chloro-2,6-dimethyl-N,N-di(propan-2-yl)-5-[4-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]phenyl]pyridine-4-carboxamide?

The canonical SMILES for 3-chloro-2,6-dimethyl-N,N-di(propan-2-yl)-5-[4-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]phenyl]pyridine-4-carboxamide is Cc1nc(C)c(-c2ccc(-c3ccc(CN4CCC(C(F)(F)F)CC4)cc3)cc2)c(C(=O)N(C(C)C)C(C)C)c1Cl.

What is the InChIKey of 3-chloro-2,6-dimethyl-N,N-di(propan-2-yl)-5-[4-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]phenyl]pyridine-4-carboxamide?

The InChIKey is HWFBQEIGZWVFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39ClF3N3O/c1-20(2)40(21(3)4)32(41)30-29(22(5)38-23(6)31(30)34)27-13-11-26(12-14-27)25-9-7-24(8-10-25)19-39-17-15-28(16-18-39)33(35,36)37/h7-14,20-21,28H,15-19H2,1-6H3.

What are the key properties of 3-chloro-2,6-dimethyl-N,N-di(propan-2-yl)-5-[4-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]phenyl]pyridine-4-carboxamide?

3-chloro-2,6-dimethyl-N,N-di(propan-2-yl)-5-[4-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]phenyl]pyridine-4-carboxamide has a molecular weight of 586.14 g/mol, XLogP of 8.72, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-2,6-dimethyl-N,N-di(propan-2-yl)-5-[4-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 90863457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).