(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-N-[(2-fluoro-5-methyl-3-pyridinyl)methyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide

C20H16F7N3O3 — CID 129273623

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-N-[(2-fluoro-5-methyl-3-pyridinyl)methyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide
SMILESCc1cnc(F)c(CNC(=O)N2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1
InChIInChI=1S/C20H16F7N3O3/c1-9-3-12(16(21)28-7-9)8-29-17(31)30-10(2)15(33-18(30)32)11-4-13(19(22,23)24)6-14(5-11)20(25,26)27/h3-7,10,15H,8H2,1-2H3,(H,29,31)/t10-,15-/m0/s1
InChIKeyQWPCRUJJKPUYTM-BONVTDFDSA-N
MW479.35 g/mol
LogP5.36
Rot. Bonds3

About (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-N-[(2-fluoro-5-methyl-3-pyridinyl)methyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-N-[(2-fluoro-5-methyl-3-pyridinyl)methyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide (PubChem CID 129273623) has the molecular formula C20H16F7N3O3 and a molecular weight of 479.35 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-N-[(2-fluoro-5-methyl-3-pyridinyl)methyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-N-[(2-fluoro-5-methyl-3-pyridinyl)methyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide
PubChem CID129273623
Molecular FormulaC20H16F7N3O3
Molecular Weight479.35 g/mol
Exact Mass479.11
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-N-[(2-fluoro-5-methyl-3-pyridinyl)methyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide
SMILESCc1cnc(F)c(CNC(=O)N2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1
InChIInChI=1S/C20H16F7N3O3/c1-9-3-12(16(21)28-7-9)8-29-17(31)30-10(2)15(33-18(30)32)11-4-13(19(22,23)24)6-14(5-11)20(25,26)27/h3-7,10,15H,8H2,1-2H3,(H,29,31)/t10-,15-/m0/s1
InChIKeyQWPCRUJJKPUYTM-BONVTDFDSA-N
XLogP5.36
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.35
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-N-[(2-fluoro-5-methyl-3-pyridinyl)methyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide?
The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-N-[(2-fluoro-5-methyl-3-pyridinyl)methyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide (CID 129273623) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-N-[(2-fluoro-5-methyl-3-pyridinyl)methyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide.
What is the SMILES notation for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-N-[(2-fluoro-5-methyl-3-pyridinyl)methyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide?
The canonical SMILES for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-N-[(2-fluoro-5-methyl-3-pyridinyl)methyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide is Cc1cnc(F)c(CNC(=O)N2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1.
What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-N-[(2-fluoro-5-methyl-3-pyridinyl)methyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide?
The InChIKey is QWPCRUJJKPUYTM-BONVTDFDSA-N. The full InChI is InChI=1S/C20H16F7N3O3/c1-9-3-12(16(21)28-7-9)8-29-17(31)30-10(2)15(33-18(30)32)11-4-13(19(22,23)24)6-14(5-11)20(25,26)27/h3-7,10,15H,8H2,1-2H3,(H,29,31)/t10-,15-/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-N-[(2-fluoro-5-methyl-3-pyridinyl)methyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-N-[(2-fluoro-5-methyl-3-pyridinyl)methyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide has a molecular weight of 479.35 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-N-[(2-fluoro-5-methyl-3-pyridinyl)methyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide is sourced from PubChem (CID 129273623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).