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

C19H15ClF4N2O3 — CID 129273649

IUPAC(4S,5R)-N-[(2-chlorophenyl)methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide
SMILESC[C@H]1[C@@H](c2cc(F)cc(C(F)(F)F)c2)OC(=O)N1C(=O)NCc1ccccc1Cl
InChIInChI=1S/C19H15ClF4N2O3/c1-10-16(12-6-13(19(22,23)24)8-14(21)7-12)29-18(28)26(10)17(27)25-9-11-4-2-3-5-15(11)20/h2-8,10,16H,9H2,1H3,(H,25,27)/t10-,16-/m0/s1
InChIKeyPTMHRNDBIBUKLK-QFYYESIMSA-N
MW430.79 g/mol
LogP5.29
Rot. Bonds3

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

(4S,5R)-N-[(2-chlorophenyl)methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide (PubChem CID 129273649) has the molecular formula C19H15ClF4N2O3 and a molecular weight of 430.79 g/mol. Its IUPAC name is (4S,5R)-N-[(2-chlorophenyl)methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(4S,5R)-N-[(2-chlorophenyl)methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide
PubChem CID129273649
Molecular FormulaC19H15ClF4N2O3
Molecular Weight430.79 g/mol
Exact Mass430.07
IUPAC Name(4S,5R)-N-[(2-chlorophenyl)methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide
SMILESC[C@H]1[C@@H](c2cc(F)cc(C(F)(F)F)c2)OC(=O)N1C(=O)NCc1ccccc1Cl
InChIInChI=1S/C19H15ClF4N2O3/c1-10-16(12-6-13(19(22,23)24)8-14(21)7-12)29-18(28)26(10)17(27)25-9-11-4-2-3-5-15(11)20/h2-8,10,16H,9H2,1H3,(H,25,27)/t10-,16-/m0/s1
InChIKeyPTMHRNDBIBUKLK-QFYYESIMSA-N
XLogP5.29
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.79
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-N-[(2-chlorophenyl)methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide?
The IUPAC name of (4S,5R)-N-[(2-chlorophenyl)methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide (CID 129273649) is (4S,5R)-N-[(2-chlorophenyl)methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide.
What is the SMILES notation for (4S,5R)-N-[(2-chlorophenyl)methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide?
The canonical SMILES for (4S,5R)-N-[(2-chlorophenyl)methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide is C[C@H]1[C@@H](c2cc(F)cc(C(F)(F)F)c2)OC(=O)N1C(=O)NCc1ccccc1Cl.
What is the InChIKey of (4S,5R)-N-[(2-chlorophenyl)methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide?
The InChIKey is PTMHRNDBIBUKLK-QFYYESIMSA-N. The full InChI is InChI=1S/C19H15ClF4N2O3/c1-10-16(12-6-13(19(22,23)24)8-14(21)7-12)29-18(28)26(10)17(27)25-9-11-4-2-3-5-15(11)20/h2-8,10,16H,9H2,1H3,(H,25,27)/t10-,16-/m0/s1.
What are the key properties of (4S,5R)-N-[(2-chlorophenyl)methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide?
(4S,5R)-N-[(2-chlorophenyl)methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide has a molecular weight of 430.79 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-N-[(2-chlorophenyl)methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide is sourced from PubChem (CID 129273649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).