N-[(3S,4R,5R)-3-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-N-(2,2,2-trifluoroethyl)formamide

C28H35F4N3O3 — CID 87723221

About N-[(3S,4R,5R)-3-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-N-(2,2,2-trifluoroethyl)formamide

N-[(3S,4R,5R)-3-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-N-(2,2,2-trifluoroethyl)formamide (PubChem CID 87723221) has the molecular formula C28H35F4N3O3 and a molecular weight of 537.60 g/mol. Its IUPAC name is N-[(3S,4R,5R)-3-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-N-(2,2,2-trifluoroethyl)formamide.

Molecular Properties

• Compound Name: N-[(3S,4R,5R)-3-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-N-(2,2,2-trifluoroethyl)formamide
• PubChem CID: 87723221
• Molecular Formula: C28H35F4N3O3
• Molecular Weight: 537.60 g/mol
• Exact Mass: 537.26
• IUPAC Name: N-[(3S,4R,5R)-3-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-N-(2,2,2-trifluoroethyl)formamide
• SMILES: Cc1c(F)cccc1[C@H]1[C@@H](C(=O)c2cccc(O)c2)CNC[C@@]1(CCCCN(C)C)N(C=O)CC(F)(F)F
• InChI: InChI=1S/C28H35F4N3O3/c1-19-22(10-7-11-24(19)29)25-23(26(38)20-8-6-9-21(37)14-20)15-33-16-27(25,12-4-5-13-34(2)3)35(18-36)17-28(30,31)32/h6-11,14,18,23,25,33,37H,4-5,12-13,15-17H2,1-3H3/t23-,25-,27+/m0/s1
• InChIKey: PUHQWXPQCQUEQI-SCTDOJESSA-N
• XLogP: 4.52
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.60
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R,5R)-3-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-N-(2,2,2-trifluoroethyl)formamide?

The IUPAC name of N-[(3S,4R,5R)-3-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-N-(2,2,2-trifluoroethyl)formamide (CID 87723221) is N-[(3S,4R,5R)-3-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-N-(2,2,2-trifluoroethyl)formamide.

What is the SMILES notation for N-[(3S,4R,5R)-3-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-N-(2,2,2-trifluoroethyl)formamide?

The canonical SMILES for N-[(3S,4R,5R)-3-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-N-(2,2,2-trifluoroethyl)formamide is Cc1c(F)cccc1[C@H]1[C@@H](C(=O)c2cccc(O)c2)CNC[C@@]1(CCCCN(C)C)N(C=O)CC(F)(F)F.

What is the InChIKey of N-[(3S,4R,5R)-3-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-N-(2,2,2-trifluoroethyl)formamide?

The InChIKey is PUHQWXPQCQUEQI-SCTDOJESSA-N. The full InChI is InChI=1S/C28H35F4N3O3/c1-19-22(10-7-11-24(19)29)25-23(26(38)20-8-6-9-21(37)14-20)15-33-16-27(25,12-4-5-13-34(2)3)35(18-36)17-28(30,31)32/h6-11,14,18,23,25,33,37H,4-5,12-13,15-17H2,1-3H3/t23-,25-,27+/m0/s1.

What are the key properties of N-[(3S,4R,5R)-3-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-N-(2,2,2-trifluoroethyl)formamide?

N-[(3S,4R,5R)-3-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-N-(2,2,2-trifluoroethyl)formamide has a molecular weight of 537.60 g/mol, XLogP of 4.52, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4R,5R)-3-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-N-(2,2,2-trifluoroethyl)formamide is sourced from PubChem (CID 87723221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).