N-cyclohexyl-4-fluoro-N-[[(3S,4R)-4-(2-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]benzamide

C31H38FN3O — CID 100900420

About N-cyclohexyl-4-fluoro-N-[[(3S,4R)-4-(2-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]benzamide

N-cyclohexyl-4-fluoro-N-[[(3S,4R)-4-(2-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]benzamide (PubChem CID 100900420) has the molecular formula C31H38FN3O and a molecular weight of 487.66 g/mol. Its IUPAC name is N-cyclohexyl-4-fluoro-N-[[(3S,4R)-4-(2-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-cyclohexyl-4-fluoro-N-[[(3S,4R)-4-(2-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]benzamide
• PubChem CID: 100900420
• Molecular Formula: C31H38FN3O
• Molecular Weight: 487.66 g/mol
• Exact Mass: 487.30
• IUPAC Name: N-cyclohexyl-4-fluoro-N-[[(3S,4R)-4-(2-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]benzamide
• SMILES: Cc1ccccc1[C@@H]1CN(Cc2cccn2C)C[C@H]1CN(C(=O)c1ccc(F)cc1)C1CCCCC1
• InChI: InChI=1S/C31H38FN3O/c1-23-9-6-7-13-29(23)30-22-34(21-28-12-8-18-33(28)2)19-25(30)20-35(27-10-4-3-5-11-27)31(36)24-14-16-26(32)17-15-24/h6-9,12-18,25,27,30H,3-5,10-11,19-22H2,1-2H3/t25-,30+/m0/s1
• InChIKey: OCPPNMIEVSNRMK-SETSBSEESA-N
• XLogP: 6.16
• TPSA: 28.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.66
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-fluoro-N-[[(3S,4R)-4-(2-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]benzamide?

The IUPAC name of N-cyclohexyl-4-fluoro-N-[[(3S,4R)-4-(2-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]benzamide (CID 100900420) is N-cyclohexyl-4-fluoro-N-[[(3S,4R)-4-(2-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]benzamide.

What is the SMILES notation for N-cyclohexyl-4-fluoro-N-[[(3S,4R)-4-(2-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]benzamide?

The canonical SMILES for N-cyclohexyl-4-fluoro-N-[[(3S,4R)-4-(2-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]benzamide is Cc1ccccc1[C@@H]1CN(Cc2cccn2C)C[C@H]1CN(C(=O)c1ccc(F)cc1)C1CCCCC1.

What is the InChIKey of N-cyclohexyl-4-fluoro-N-[[(3S,4R)-4-(2-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]benzamide?

The InChIKey is OCPPNMIEVSNRMK-SETSBSEESA-N. The full InChI is InChI=1S/C31H38FN3O/c1-23-9-6-7-13-29(23)30-22-34(21-28-12-8-18-33(28)2)19-25(30)20-35(27-10-4-3-5-11-27)31(36)24-14-16-26(32)17-15-24/h6-9,12-18,25,27,30H,3-5,10-11,19-22H2,1-2H3/t25-,30+/m0/s1.

What are the key properties of N-cyclohexyl-4-fluoro-N-[[(3S,4R)-4-(2-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]benzamide?

N-cyclohexyl-4-fluoro-N-[[(3S,4R)-4-(2-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]benzamide has a molecular weight of 487.66 g/mol, XLogP of 6.16, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-4-fluoro-N-[[(3S,4R)-4-(2-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 100900420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).