4-(4-chlorophenyl)-N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]phenyl]-2-piperidin-4-yloxybenzamide

C31H25Cl2F3N4O3 — CID 87486131

About 4-(4-chlorophenyl)-N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]phenyl]-2-piperidin-4-yloxybenzamide

4-(4-chlorophenyl)-N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]phenyl]-2-piperidin-4-yloxybenzamide (PubChem CID 87486131) has the molecular formula C31H25Cl2F3N4O3 and a molecular weight of 629.47 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]phenyl]-2-piperidin-4-yloxybenzamide.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)-N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]phenyl]-2-piperidin-4-yloxybenzamide
• PubChem CID: 87486131
• Molecular Formula: C31H25Cl2F3N4O3
• Molecular Weight: 629.47 g/mol
• Exact Mass: 628.13
• IUPAC Name: 4-(4-chlorophenyl)-N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]phenyl]-2-piperidin-4-yloxybenzamide
• SMILES: O=C(Nc1ccccc1N(C(=O)C(F)(F)F)c1ccc(Cl)cn1)c1ccc(-c2ccc(Cl)cc2)cc1OC1CCNCC1
• InChI: InChI=1S/C31H25Cl2F3N4O3/c32-21-8-5-19(6-9-21)20-7-11-24(27(17-20)43-23-13-15-37-16-14-23)29(41)39-25-3-1-2-4-26(25)40(30(42)31(34,35)36)28-12-10-22(33)18-38-28/h1-12,17-18,23,37H,13-16H2,(H,39,41)
• InChIKey: VAUXMIRPFAHWFS-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.47
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]phenyl]-2-piperidin-4-yloxybenzamide?

The IUPAC name of 4-(4-chlorophenyl)-N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]phenyl]-2-piperidin-4-yloxybenzamide (CID 87486131) is 4-(4-chlorophenyl)-N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]phenyl]-2-piperidin-4-yloxybenzamide.

What is the SMILES notation for 4-(4-chlorophenyl)-N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]phenyl]-2-piperidin-4-yloxybenzamide?

The canonical SMILES for 4-(4-chlorophenyl)-N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]phenyl]-2-piperidin-4-yloxybenzamide is O=C(Nc1ccccc1N(C(=O)C(F)(F)F)c1ccc(Cl)cn1)c1ccc(-c2ccc(Cl)cc2)cc1OC1CCNCC1.

What is the InChIKey of 4-(4-chlorophenyl)-N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]phenyl]-2-piperidin-4-yloxybenzamide?

The InChIKey is VAUXMIRPFAHWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25Cl2F3N4O3/c32-21-8-5-19(6-9-21)20-7-11-24(27(17-20)43-23-13-15-37-16-14-23)29(41)39-25-3-1-2-4-26(25)40(30(42)31(34,35)36)28-12-10-22(33)18-38-28/h1-12,17-18,23,37H,13-16H2,(H,39,41).

What are the key properties of 4-(4-chlorophenyl)-N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]phenyl]-2-piperidin-4-yloxybenzamide?

4-(4-chlorophenyl)-N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]phenyl]-2-piperidin-4-yloxybenzamide has a molecular weight of 629.47 g/mol, XLogP of 7.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)-N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]phenyl]-2-piperidin-4-yloxybenzamide is sourced from PubChem (CID 87486131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).