(4S)-3-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one

C19H16ClF4NO2 — CID 118940947

IUPAC(4S)-3-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
SMILESCc1cc(C2OC(=O)N(Cc3ccc(F)cc3Cl)[C@H]2C)cc(C(F)(F)F)c1
InChIInChI=1S/C19H16ClF4NO2/c1-10-5-13(7-14(6-10)19(22,23)24)17-11(2)25(18(26)27-17)9-12-3-4-15(21)8-16(12)20/h3-8,11,17H,9H2,1-2H3/t11-,17?/m0/s1
InChIKeyJQEQOECUGDMCEG-PIJUOJQZSA-N
MW401.79 g/mol
LogP5.89
Rot. Bonds3

About (4S)-3-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one

(4S)-3-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 118940947) has the molecular formula C19H16ClF4NO2 and a molecular weight of 401.79 g/mol. Its IUPAC name is (4S)-3-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
PubChem CID118940947
Molecular FormulaC19H16ClF4NO2
Molecular Weight401.79 g/mol
Exact Mass401.08
IUPAC Name(4S)-3-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
SMILESCc1cc(C2OC(=O)N(Cc3ccc(F)cc3Cl)[C@H]2C)cc(C(F)(F)F)c1
InChIInChI=1S/C19H16ClF4NO2/c1-10-5-13(7-14(6-10)19(22,23)24)17-11(2)25(18(26)27-17)9-12-3-4-15(21)8-16(12)20/h3-8,11,17H,9H2,1-2H3/t11-,17?/m0/s1
InChIKeyJQEQOECUGDMCEG-PIJUOJQZSA-N
XLogP5.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.79
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-iodo-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 87542865
(4S,5R)-4-methyl-3-[[5-methyl-2-(2-methyl-5-methylsulfonylphenyl)phenyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 90322424
5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-oxazolidin-2-one
CID 144726314
3-chloro-4-[4-methoxy-3-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]benzoic acid
CID 58355999
(4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 90148854
(4S)-3-[[2-[(R)-cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 89199047
(4S,5R)-4-methyl-3-[[5-methyl-2-(6-prop-1-en-2-yl-2-pyridinyl)phenyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 90322351
(4S,5R)-3-[[2-[ethyl(thian-4-yl)amino]-5-methyl-3-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 118880428
(4S,5R)-3-[[2-(3-chloro-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 58604035
5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-chloro-4-fluoro-5-propan-2-ylphenyl)-5-methylsulfanylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 73061609
3-[[5-amino-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 73014766
5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 87791818

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (CID 118940947) is (4S)-3-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is Cc1cc(C2OC(=O)N(Cc3ccc(F)cc3Cl)[C@H]2C)cc(C(F)(F)F)c1.
What is the InChIKey of (4S)-3-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The InChIKey is JQEQOECUGDMCEG-PIJUOJQZSA-N. The full InChI is InChI=1S/C19H16ClF4NO2/c1-10-5-13(7-14(6-10)19(22,23)24)17-11(2)25(18(26)27-17)9-12-3-4-15(21)8-16(12)20/h3-8,11,17H,9H2,1-2H3/t11-,17?/m0/s1.
What are the key properties of (4S)-3-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
(4S)-3-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 401.79 g/mol, XLogP of 5.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 118940947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).