4-[1-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide

C31H42ClFN4O2 — CID 143622689

About 4-[1-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide

4-[1-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide (PubChem CID 143622689) has the molecular formula C31H42ClFN4O2 and a molecular weight of 557.15 g/mol. Its IUPAC name is 4-[1-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide.

Molecular Properties

• Compound Name: 4-[1-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
• PubChem CID: 143622689
• Molecular Formula: C31H42ClFN4O2
• Molecular Weight: 557.15 g/mol
• Exact Mass: 556.30
• IUPAC Name: 4-[1-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
• SMILES: Cc1cc(C(=O)NCCCN2CCCCC2C)ccc1C(C)N1CCC(NC(=O)c2ccc(F)c(Cl)c2)CC1
• InChI: InChI=1S/C31H42ClFN4O2/c1-21-19-24(30(38)34-14-6-16-36-15-5-4-7-22(36)2)8-10-27(21)23(3)37-17-12-26(13-18-37)35-31(39)25-9-11-29(33)28(32)20-25/h8-11,19-20,22-23,26H,4-7,12-18H2,1-3H3,(H,34,38)(H,35,39)
• InChIKey: OLWPTKLQQYRHMI-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.15
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide?

The IUPAC name of 4-[1-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide (CID 143622689) is 4-[1-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide.

What is the SMILES notation for 4-[1-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide?

The canonical SMILES for 4-[1-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide is Cc1cc(C(=O)NCCCN2CCCCC2C)ccc1C(C)N1CCC(NC(=O)c2ccc(F)c(Cl)c2)CC1.

What is the InChIKey of 4-[1-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide?

The InChIKey is OLWPTKLQQYRHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42ClFN4O2/c1-21-19-24(30(38)34-14-6-16-36-15-5-4-7-22(36)2)8-10-27(21)23(3)37-17-12-26(13-18-37)35-31(39)25-9-11-29(33)28(32)20-25/h8-11,19-20,22-23,26H,4-7,12-18H2,1-3H3,(H,34,38)(H,35,39).

What are the key properties of 4-[1-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide?

4-[1-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide has a molecular weight of 557.15 g/mol, XLogP of 5.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide is sourced from PubChem (CID 143622689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).