N-[(2-chlorophenyl)methyl]-4-[(2S)-2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide

C29H31ClN4O3 — CID 93017286

About N-[(2-chlorophenyl)methyl]-4-[(2S)-2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide

N-[(2-chlorophenyl)methyl]-4-[(2S)-2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide (PubChem CID 93017286) has the molecular formula C29H31ClN4O3 and a molecular weight of 519.05 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-4-[(2S)-2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2-chlorophenyl)methyl]-4-[(2S)-2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide
• PubChem CID: 93017286
• Molecular Formula: C29H31ClN4O3
• Molecular Weight: 519.05 g/mol
• Exact Mass: 518.21
• IUPAC Name: N-[(2-chlorophenyl)methyl]-4-[(2S)-2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide
• SMILES: COc1cccc([C@@H](CN2CCN(C(=O)NCc3ccccc3Cl)CC2)OCc2ccc(C#N)cc2)c1
• InChI: InChI=1S/C29H31ClN4O3/c1-36-26-7-4-6-24(17-26)28(37-21-23-11-9-22(18-31)10-12-23)20-33-13-15-34(16-14-33)29(35)32-19-25-5-2-3-8-27(25)30/h2-12,17,28H,13-16,19-21H2,1H3,(H,32,35)/t28-/m1/s1
• InChIKey: ICVSIWQWIWBGBR-MUUNZHRXSA-N
• XLogP: 5.01
• TPSA: 77.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.05
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-4-[(2S)-2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide?

The IUPAC name of N-[(2-chlorophenyl)methyl]-4-[(2S)-2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide (CID 93017286) is N-[(2-chlorophenyl)methyl]-4-[(2S)-2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide.

What is the SMILES notation for N-[(2-chlorophenyl)methyl]-4-[(2S)-2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide?

The canonical SMILES for N-[(2-chlorophenyl)methyl]-4-[(2S)-2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide is COc1cccc([C@@H](CN2CCN(C(=O)NCc3ccccc3Cl)CC2)OCc2ccc(C#N)cc2)c1.

What is the InChIKey of N-[(2-chlorophenyl)methyl]-4-[(2S)-2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide?

The InChIKey is ICVSIWQWIWBGBR-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H31ClN4O3/c1-36-26-7-4-6-24(17-26)28(37-21-23-11-9-22(18-31)10-12-23)20-33-13-15-34(16-14-33)29(35)32-19-25-5-2-3-8-27(25)30/h2-12,17,28H,13-16,19-21H2,1H3,(H,32,35)/t28-/m1/s1.

What are the key properties of N-[(2-chlorophenyl)methyl]-4-[(2S)-2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide?

N-[(2-chlorophenyl)methyl]-4-[(2S)-2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide has a molecular weight of 519.05 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chlorophenyl)methyl]-4-[(2S)-2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 93017286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).