4-[(2R)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperazine-1-carboxamide

C30H34ClN3O2 — CID 92769631

About 4-[(2R)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperazine-1-carboxamide

4-[(2R)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperazine-1-carboxamide (PubChem CID 92769631) has the molecular formula C30H34ClN3O2 and a molecular weight of 504.07 g/mol. Its IUPAC name is 4-[(2R)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[(2R)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperazine-1-carboxamide
• PubChem CID: 92769631
• Molecular Formula: C30H34ClN3O2
• Molecular Weight: 504.07 g/mol
• Exact Mass: 503.23
• IUPAC Name: 4-[(2R)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperazine-1-carboxamide
• SMILES: Cc1cccc(CO[C@@H](CN2CCN(C(=O)N[C@@H]3C[C@H]3c3ccccc3)CC2)c2ccc(Cl)cc2)c1
• InChI: InChI=1S/C30H34ClN3O2/c1-22-6-5-7-23(18-22)21-36-29(25-10-12-26(31)13-11-25)20-33-14-16-34(17-15-33)30(35)32-28-19-27(28)24-8-3-2-4-9-24/h2-13,18,27-29H,14-17,19-21H2,1H3,(H,32,35)/t27-,28+,29-/m0/s1
• InChIKey: IWYSINDMNIBZES-NHKHRBQYSA-N
• XLogP: 5.79
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.07
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperazine-1-carboxamide?

The IUPAC name of 4-[(2R)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperazine-1-carboxamide (CID 92769631) is 4-[(2R)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperazine-1-carboxamide.

What is the SMILES notation for 4-[(2R)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperazine-1-carboxamide?

The canonical SMILES for 4-[(2R)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperazine-1-carboxamide is Cc1cccc(CO[C@@H](CN2CCN(C(=O)N[C@@H]3C[C@H]3c3ccccc3)CC2)c2ccc(Cl)cc2)c1.

What is the InChIKey of 4-[(2R)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperazine-1-carboxamide?

The InChIKey is IWYSINDMNIBZES-NHKHRBQYSA-N. The full InChI is InChI=1S/C30H34ClN3O2/c1-22-6-5-7-23(18-22)21-36-29(25-10-12-26(31)13-11-25)20-33-14-16-34(17-15-33)30(35)32-28-19-27(28)24-8-3-2-4-9-24/h2-13,18,27-29H,14-17,19-21H2,1H3,(H,32,35)/t27-,28+,29-/m0/s1.

What are the key properties of 4-[(2R)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperazine-1-carboxamide?

4-[(2R)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperazine-1-carboxamide has a molecular weight of 504.07 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperazine-1-carboxamide is sourced from PubChem (CID 92769631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).