N-butyl-3-chloro-N-[3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzamide

C31H34ClF3N4O3 — CID 57465120

About N-butyl-3-chloro-N-[3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzamide

N-butyl-3-chloro-N-[3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 57465120) has the molecular formula C31H34ClF3N4O3 and a molecular weight of 603.09 g/mol. Its IUPAC name is N-butyl-3-chloro-N-[3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzamide.

Molecular Properties

• Compound Name: N-butyl-3-chloro-N-[3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzamide
• PubChem CID: 57465120
• Molecular Formula: C31H34ClF3N4O3
• Molecular Weight: 603.09 g/mol
• Exact Mass: 602.23
• IUPAC Name: N-butyl-3-chloro-N-[3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzamide
• SMILES: CCCCN(C(=O)c1cccc(Cl)c1)c1nc2n(c1C(=O)N1CCC(O)(c3cccc(C(F)(F)F)c3)CC1)CCCC2
• InChI: InChI=1S/C31H34ClF3N4O3/c1-2-3-15-39(28(40)21-8-6-11-24(32)19-21)27-26(38-16-5-4-12-25(38)36-27)29(41)37-17-13-30(42,14-18-37)22-9-7-10-23(20-22)31(33,34)35/h6-11,19-20,42H,2-5,12-18H2,1H3
• InChIKey: IHHNZDHTCIAZMZ-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.09
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-chloro-N-[3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzamide?

The IUPAC name of N-butyl-3-chloro-N-[3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzamide (CID 57465120) is N-butyl-3-chloro-N-[3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzamide.

What is the SMILES notation for N-butyl-3-chloro-N-[3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzamide?

The canonical SMILES for N-butyl-3-chloro-N-[3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzamide is CCCCN(C(=O)c1cccc(Cl)c1)c1nc2n(c1C(=O)N1CCC(O)(c3cccc(C(F)(F)F)c3)CC1)CCCC2.

What is the InChIKey of N-butyl-3-chloro-N-[3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzamide?

The InChIKey is IHHNZDHTCIAZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClF3N4O3/c1-2-3-15-39(28(40)21-8-6-11-24(32)19-21)27-26(38-16-5-4-12-25(38)36-27)29(41)37-17-13-30(42,14-18-37)22-9-7-10-23(20-22)31(33,34)35/h6-11,19-20,42H,2-5,12-18H2,1H3.

What are the key properties of N-butyl-3-chloro-N-[3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzamide?

N-butyl-3-chloro-N-[3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 603.09 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-3-chloro-N-[3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 57465120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).