(4S,5R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-(imidazol-1-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide

C28H30F3N5O3 — CID 131722998

About (4S,5R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-(imidazol-1-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide

(4S,5R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-(imidazol-1-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide (PubChem CID 131722998) has the molecular formula C28H30F3N5O3 and a molecular weight of 541.57 g/mol. Its IUPAC name is (4S,5R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-(imidazol-1-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide.

Molecular Properties

• Compound Name: (4S,5R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-(imidazol-1-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide
• PubChem CID: 131722998
• Molecular Formula: C28H30F3N5O3
• Molecular Weight: 541.57 g/mol
• Exact Mass: 541.23
• IUPAC Name: (4S,5R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-(imidazol-1-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide
• SMILES: O=C(NCCCN1CCC(c2ccc(F)cc2)CC1)N1C(=O)O[C@H](Cn2ccnc2)[C@@H]1c1ccc(F)c(F)c1
• InChI: InChI=1S/C28H30F3N5O3/c29-22-5-2-19(3-6-22)20-8-13-34(14-9-20)12-1-10-33-27(37)36-26(21-4-7-23(30)24(31)16-21)25(39-28(36)38)17-35-15-11-32-18-35/h2-7,11,15-16,18,20,25-26H,1,8-10,12-14,17H2,(H,33,37)/t25-,26+/m1/s1
• InChIKey: UTRUMQCVTSELKL-FTJBHMTQSA-N
• XLogP: 4.84
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.57
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-(imidazol-1-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide?

The IUPAC name of (4S,5R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-(imidazol-1-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide (CID 131722998) is (4S,5R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-(imidazol-1-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide.

What is the SMILES notation for (4S,5R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-(imidazol-1-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide?

The canonical SMILES for (4S,5R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-(imidazol-1-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide is O=C(NCCCN1CCC(c2ccc(F)cc2)CC1)N1C(=O)O[C@H](Cn2ccnc2)[C@@H]1c1ccc(F)c(F)c1.

What is the InChIKey of (4S,5R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-(imidazol-1-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide?

The InChIKey is UTRUMQCVTSELKL-FTJBHMTQSA-N. The full InChI is InChI=1S/C28H30F3N5O3/c29-22-5-2-19(3-6-22)20-8-13-34(14-9-20)12-1-10-33-27(37)36-26(21-4-7-23(30)24(31)16-21)25(39-28(36)38)17-35-15-11-32-18-35/h2-7,11,15-16,18,20,25-26H,1,8-10,12-14,17H2,(H,33,37)/t25-,26+/m1/s1.

What are the key properties of (4S,5R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-(imidazol-1-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide?

(4S,5R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-(imidazol-1-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide has a molecular weight of 541.57 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-(imidazol-1-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide is sourced from PubChem (CID 131722998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).