(3S)-1-[2-(4-chlorophenyl)-2-phenylethyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-3-carboxamide

C33H34ClN5O — CID 18665699

About (3S)-1-[2-(4-chlorophenyl)-2-phenylethyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-3-carboxamide

(3S)-1-[2-(4-chlorophenyl)-2-phenylethyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-3-carboxamide (PubChem CID 18665699) has the molecular formula C33H34ClN5O and a molecular weight of 552.12 g/mol. Its IUPAC name is (3S)-1-[2-(4-chlorophenyl)-2-phenylethyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[2-(4-chlorophenyl)-2-phenylethyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-3-carboxamide
• PubChem CID: 18665699
• Molecular Formula: C33H34ClN5O
• Molecular Weight: 552.12 g/mol
• Exact Mass: 551.25
• IUPAC Name: (3S)-1-[2-(4-chlorophenyl)-2-phenylethyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-3-carboxamide
• SMILES: N#Cc1ccc(Cn2cncc2CCNC(=O)[C@H]2CCCN(CC(c3ccccc3)c3ccc(Cl)cc3)C2)cc1
• InChI: InChI=1S/C33H34ClN5O/c34-30-14-12-28(13-15-30)32(27-5-2-1-3-6-27)23-38-18-4-7-29(22-38)33(40)37-17-16-31-20-36-24-39(31)21-26-10-8-25(19-35)9-11-26/h1-3,5-6,8-15,20,24,29,32H,4,7,16-18,21-23H2,(H,37,40)/t29-,32?/m0/s1
• InChIKey: VNOMMPCMLGXIIQ-QGFKTNLFSA-N
• XLogP: 5.66
• TPSA: 73.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.12
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(4-chlorophenyl)-2-phenylethyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-3-carboxamide?

The IUPAC name of (3S)-1-[2-(4-chlorophenyl)-2-phenylethyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-3-carboxamide (CID 18665699) is (3S)-1-[2-(4-chlorophenyl)-2-phenylethyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-1-[2-(4-chlorophenyl)-2-phenylethyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-1-[2-(4-chlorophenyl)-2-phenylethyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-3-carboxamide is N#Cc1ccc(Cn2cncc2CCNC(=O)[C@H]2CCCN(CC(c3ccccc3)c3ccc(Cl)cc3)C2)cc1.

What is the InChIKey of (3S)-1-[2-(4-chlorophenyl)-2-phenylethyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-3-carboxamide?

The InChIKey is VNOMMPCMLGXIIQ-QGFKTNLFSA-N. The full InChI is InChI=1S/C33H34ClN5O/c34-30-14-12-28(13-15-30)32(27-5-2-1-3-6-27)23-38-18-4-7-29(22-38)33(40)37-17-16-31-20-36-24-39(31)21-26-10-8-25(19-35)9-11-26/h1-3,5-6,8-15,20,24,29,32H,4,7,16-18,21-23H2,(H,37,40)/t29-,32?/m0/s1.

What are the key properties of (3S)-1-[2-(4-chlorophenyl)-2-phenylethyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-3-carboxamide?

(3S)-1-[2-(4-chlorophenyl)-2-phenylethyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-3-carboxamide has a molecular weight of 552.12 g/mol, XLogP of 5.66, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[2-(4-chlorophenyl)-2-phenylethyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 18665699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).