N-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-[4-[2-(3-pyrrolidin-1-ylphenyl)acetyl]phenyl]piperazine-1-carboxamide

C34H39Cl2N5O2 — CID 58258415

About N-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-[4-[2-(3-pyrrolidin-1-ylphenyl)acetyl]phenyl]piperazine-1-carboxamide

N-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-[4-[2-(3-pyrrolidin-1-ylphenyl)acetyl]phenyl]piperazine-1-carboxamide (PubChem CID 58258415) has the molecular formula C34H39Cl2N5O2 and a molecular weight of 620.63 g/mol. Its IUPAC name is N-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-[4-[2-(3-pyrrolidin-1-ylphenyl)acetyl]phenyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-[4-[2-(3-pyrrolidin-1-ylphenyl)acetyl]phenyl]piperazine-1-carboxamide
• PubChem CID: 58258415
• Molecular Formula: C34H39Cl2N5O2
• Molecular Weight: 620.63 g/mol
• Exact Mass: 619.25
• IUPAC Name: N-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-[4-[2-(3-pyrrolidin-1-ylphenyl)acetyl]phenyl]piperazine-1-carboxamide
• SMILES: O=C(Cc1cccc(N2CCCC2)c1)c1ccc(N2CCN(C(=O)Nc3c(Cl)cc(CN4CCCC4)cc3Cl)CC2)cc1
• InChI: InChI=1S/C34H39Cl2N5O2/c35-30-21-26(24-38-12-1-2-13-38)22-31(36)33(30)37-34(43)41-18-16-40(17-19-41)28-10-8-27(9-11-28)32(42)23-25-6-5-7-29(20-25)39-14-3-4-15-39/h5-11,20-22H,1-4,12-19,23-24H2,(H,37,43)
• InChIKey: QJIFZDRILYSXGC-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 59.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.63
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-[4-[2-(3-pyrrolidin-1-ylphenyl)acetyl]phenyl]piperazine-1-carboxamide?

The IUPAC name of N-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-[4-[2-(3-pyrrolidin-1-ylphenyl)acetyl]phenyl]piperazine-1-carboxamide (CID 58258415) is N-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-[4-[2-(3-pyrrolidin-1-ylphenyl)acetyl]phenyl]piperazine-1-carboxamide.

What is the SMILES notation for N-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-[4-[2-(3-pyrrolidin-1-ylphenyl)acetyl]phenyl]piperazine-1-carboxamide?

The canonical SMILES for N-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-[4-[2-(3-pyrrolidin-1-ylphenyl)acetyl]phenyl]piperazine-1-carboxamide is O=C(Cc1cccc(N2CCCC2)c1)c1ccc(N2CCN(C(=O)Nc3c(Cl)cc(CN4CCCC4)cc3Cl)CC2)cc1.

What is the InChIKey of N-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-[4-[2-(3-pyrrolidin-1-ylphenyl)acetyl]phenyl]piperazine-1-carboxamide?

The InChIKey is QJIFZDRILYSXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39Cl2N5O2/c35-30-21-26(24-38-12-1-2-13-38)22-31(36)33(30)37-34(43)41-18-16-40(17-19-41)28-10-8-27(9-11-28)32(42)23-25-6-5-7-29(20-25)39-14-3-4-15-39/h5-11,20-22H,1-4,12-19,23-24H2,(H,37,43).

What are the key properties of N-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-[4-[2-(3-pyrrolidin-1-ylphenyl)acetyl]phenyl]piperazine-1-carboxamide?

N-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-[4-[2-(3-pyrrolidin-1-ylphenyl)acetyl]phenyl]piperazine-1-carboxamide has a molecular weight of 620.63 g/mol, XLogP of 6.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-[4-[2-(3-pyrrolidin-1-ylphenyl)acetyl]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 58258415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).