1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]-N-[(2S)-3-oxobutan-2-yl]cyclopentane-1-carboxamide

C29H38N2O2 — CID 118566236

About 1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]-N-[(2S)-3-oxobutan-2-yl]cyclopentane-1-carboxamide

1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]-N-[(2S)-3-oxobutan-2-yl]cyclopentane-1-carboxamide (PubChem CID 118566236) has the molecular formula C29H38N2O2 and a molecular weight of 446.64 g/mol. Its IUPAC name is 1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]-N-[(2S)-3-oxobutan-2-yl]cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]-N-[(2S)-3-oxobutan-2-yl]cyclopentane-1-carboxamide
• PubChem CID: 118566236
• Molecular Formula: C29H38N2O2
• Molecular Weight: 446.64 g/mol
• Exact Mass: 446.29
• IUPAC Name: 1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]-N-[(2S)-3-oxobutan-2-yl]cyclopentane-1-carboxamide
• SMILES: CC(=O)[C@H](C)NC(=O)C1(c2ccc(-c3ccc(CCN4CCC[C@H]4C)cc3)cc2)CCCC1
• InChI: InChI=1S/C29H38N2O2/c1-21-7-6-19-31(21)20-16-24-8-10-25(11-9-24)26-12-14-27(15-13-26)29(17-4-5-18-29)28(33)30-22(2)23(3)32/h8-15,21-22H,4-7,16-20H2,1-3H3,(H,30,33)/t21-,22+/m1/s1
• InChIKey: XLUIKWDRVYESRF-YADHBBJMSA-N
• XLogP: 5.29
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.64
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]-N-[(2S)-3-oxobutan-2-yl]cyclopentane-1-carboxamide?

The IUPAC name of 1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]-N-[(2S)-3-oxobutan-2-yl]cyclopentane-1-carboxamide (CID 118566236) is 1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]-N-[(2S)-3-oxobutan-2-yl]cyclopentane-1-carboxamide.

What is the SMILES notation for 1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]-N-[(2S)-3-oxobutan-2-yl]cyclopentane-1-carboxamide?

The canonical SMILES for 1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]-N-[(2S)-3-oxobutan-2-yl]cyclopentane-1-carboxamide is CC(=O)[C@H](C)NC(=O)C1(c2ccc(-c3ccc(CCN4CCC[C@H]4C)cc3)cc2)CCCC1.

What is the InChIKey of 1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]-N-[(2S)-3-oxobutan-2-yl]cyclopentane-1-carboxamide?

The InChIKey is XLUIKWDRVYESRF-YADHBBJMSA-N. The full InChI is InChI=1S/C29H38N2O2/c1-21-7-6-19-31(21)20-16-24-8-10-25(11-9-24)26-12-14-27(15-13-26)29(17-4-5-18-29)28(33)30-22(2)23(3)32/h8-15,21-22H,4-7,16-20H2,1-3H3,(H,30,33)/t21-,22+/m1/s1.

What are the key properties of 1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]-N-[(2S)-3-oxobutan-2-yl]cyclopentane-1-carboxamide?

1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]-N-[(2S)-3-oxobutan-2-yl]cyclopentane-1-carboxamide has a molecular weight of 446.64 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]-N-[(2S)-3-oxobutan-2-yl]cyclopentane-1-carboxamide is sourced from PubChem (CID 118566236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).