4-[(4-chlorophenyl)methyl]-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]piperazine-1-carboxamide

C22H29ClN4O2 — CID 31325262

About 4-[(4-chlorophenyl)methyl]-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]piperazine-1-carboxamide

4-[(4-chlorophenyl)methyl]-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]piperazine-1-carboxamide (PubChem CID 31325262) has the molecular formula C22H29ClN4O2 and a molecular weight of 416.95 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[(4-chlorophenyl)methyl]-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]piperazine-1-carboxamide
• PubChem CID: 31325262
• Molecular Formula: C22H29ClN4O2
• Molecular Weight: 416.95 g/mol
• Exact Mass: 416.20
• IUPAC Name: 4-[(4-chlorophenyl)methyl]-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]piperazine-1-carboxamide
• SMILES: O=C(NC[C@@H](c1ccco1)N1CCCC1)N1CCN(Cc2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C22H29ClN4O2/c23-19-7-5-18(6-8-19)17-25-11-13-27(14-12-25)22(28)24-16-20(21-4-3-15-29-21)26-9-1-2-10-26/h3-8,15,20H,1-2,9-14,16-17H2,(H,24,28)/t20-/m0/s1
• InChIKey: FRWHTMJXZZEQFH-FQEVSTJZSA-N
• XLogP: 3.60
• TPSA: 51.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.95
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]piperazine-1-carboxamide?

The IUPAC name of 4-[(4-chlorophenyl)methyl]-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]piperazine-1-carboxamide (CID 31325262) is 4-[(4-chlorophenyl)methyl]-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]piperazine-1-carboxamide.

What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]piperazine-1-carboxamide?

The canonical SMILES for 4-[(4-chlorophenyl)methyl]-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]piperazine-1-carboxamide is O=C(NC[C@@H](c1ccco1)N1CCCC1)N1CCN(Cc2ccc(Cl)cc2)CC1.

What is the InChIKey of 4-[(4-chlorophenyl)methyl]-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]piperazine-1-carboxamide?

The InChIKey is FRWHTMJXZZEQFH-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H29ClN4O2/c23-19-7-5-18(6-8-19)17-25-11-13-27(14-12-25)22(28)24-16-20(21-4-3-15-29-21)26-9-1-2-10-26/h3-8,15,20H,1-2,9-14,16-17H2,(H,24,28)/t20-/m0/s1.

What are the key properties of 4-[(4-chlorophenyl)methyl]-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]piperazine-1-carboxamide?

4-[(4-chlorophenyl)methyl]-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]piperazine-1-carboxamide has a molecular weight of 416.95 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-chlorophenyl)methyl]-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]piperazine-1-carboxamide is sourced from PubChem (CID 31325262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).