N-[(4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[2-[methyl(methylsulfonyl)amino]ethyl]piperidin-3-yl]-N-[(1R,3R)-3-methylcyclohexyl]formamide

C31H42FN3O5S — CID 87611616

About N-[(4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[2-[methyl(methylsulfonyl)amino]ethyl]piperidin-3-yl]-N-[(1R,3R)-3-methylcyclohexyl]formamide

N-[(4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[2-[methyl(methylsulfonyl)amino]ethyl]piperidin-3-yl]-N-[(1R,3R)-3-methylcyclohexyl]formamide (PubChem CID 87611616) has the molecular formula C31H42FN3O5S and a molecular weight of 587.76 g/mol. Its IUPAC name is N-[(4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[2-[methyl(methylsulfonyl)amino]ethyl]piperidin-3-yl]-N-[(1R,3R)-3-methylcyclohexyl]formamide.

Molecular Properties

• Compound Name: N-[(4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[2-[methyl(methylsulfonyl)amino]ethyl]piperidin-3-yl]-N-[(1R,3R)-3-methylcyclohexyl]formamide
• PubChem CID: 87611616
• Molecular Formula: C31H42FN3O5S
• Molecular Weight: 587.76 g/mol
• Exact Mass: 587.28
• IUPAC Name: N-[(4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[2-[methyl(methylsulfonyl)amino]ethyl]piperidin-3-yl]-N-[(1R,3R)-3-methylcyclohexyl]formamide
• SMILES: Cc1c(F)cccc1[C@H]1C(N(C=O)[C@@H]2CCC[C@@H](C)C2)CN(CCN(C)S(C)(=O)=O)C[C@@H]1C(=O)c1cccc(O)c1
• InChI: InChI=1S/C31H42FN3O5S/c1-21-8-5-10-24(16-21)35(20-36)29-19-34(15-14-33(3)41(4,39)40)18-27(31(38)23-9-6-11-25(37)17-23)30(29)26-12-7-13-28(32)22(26)2/h6-7,9,11-13,17,20-21,24,27,29-30,37H,5,8,10,14-16,18-19H2,1-4H3/t21-,24-,27+,29?,30-/m1/s1
• InChIKey: DYRZJCZVFWWRKO-NOQKRDBDSA-N
• XLogP: 4.04
• TPSA: 98.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.76
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[2-[methyl(methylsulfonyl)amino]ethyl]piperidin-3-yl]-N-[(1R,3R)-3-methylcyclohexyl]formamide?

The IUPAC name of N-[(4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[2-[methyl(methylsulfonyl)amino]ethyl]piperidin-3-yl]-N-[(1R,3R)-3-methylcyclohexyl]formamide (CID 87611616) is N-[(4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[2-[methyl(methylsulfonyl)amino]ethyl]piperidin-3-yl]-N-[(1R,3R)-3-methylcyclohexyl]formamide.

What is the SMILES notation for N-[(4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[2-[methyl(methylsulfonyl)amino]ethyl]piperidin-3-yl]-N-[(1R,3R)-3-methylcyclohexyl]formamide?

The canonical SMILES for N-[(4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[2-[methyl(methylsulfonyl)amino]ethyl]piperidin-3-yl]-N-[(1R,3R)-3-methylcyclohexyl]formamide is Cc1c(F)cccc1[C@H]1C(N(C=O)[C@@H]2CCC[C@@H](C)C2)CN(CCN(C)S(C)(=O)=O)C[C@@H]1C(=O)c1cccc(O)c1.

What is the InChIKey of N-[(4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[2-[methyl(methylsulfonyl)amino]ethyl]piperidin-3-yl]-N-[(1R,3R)-3-methylcyclohexyl]formamide?

The InChIKey is DYRZJCZVFWWRKO-NOQKRDBDSA-N. The full InChI is InChI=1S/C31H42FN3O5S/c1-21-8-5-10-24(16-21)35(20-36)29-19-34(15-14-33(3)41(4,39)40)18-27(31(38)23-9-6-11-25(37)17-23)30(29)26-12-7-13-28(32)22(26)2/h6-7,9,11-13,17,20-21,24,27,29-30,37H,5,8,10,14-16,18-19H2,1-4H3/t21-,24-,27+,29?,30-/m1/s1.

What are the key properties of N-[(4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[2-[methyl(methylsulfonyl)amino]ethyl]piperidin-3-yl]-N-[(1R,3R)-3-methylcyclohexyl]formamide?

N-[(4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[2-[methyl(methylsulfonyl)amino]ethyl]piperidin-3-yl]-N-[(1R,3R)-3-methylcyclohexyl]formamide has a molecular weight of 587.76 g/mol, XLogP of 4.04, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[2-[methyl(methylsulfonyl)amino]ethyl]piperidin-3-yl]-N-[(1R,3R)-3-methylcyclohexyl]formamide is sourced from PubChem (CID 87611616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).