(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-ethyl-1-phenylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one

C31H24F9N3O2 — CID 25010235

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-ethyl-1-phenylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCCc1cn(-c2ccccc2)nc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C31H24F9N3O2/c1-3-18-16-43(24-7-5-4-6-8-24)41-26(18)25-10-9-21(29(32,33)34)13-20(25)15-42-17(2)27(45-28(42)44)19-11-22(30(35,36)37)14-23(12-19)31(38,39)40/h4-14,16-17,27H,3,15H2,1-2H3/t17-,27-/m0/s1
InChIKeyWDIXBKFHAOSYJW-SOKVYYICSA-N
MW641.53 g/mol
LogP9.24
Rot. Bonds6

About (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-ethyl-1-phenylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-ethyl-1-phenylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 25010235) has the molecular formula C31H24F9N3O2 and a molecular weight of 641.53 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-ethyl-1-phenylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-ethyl-1-phenylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID25010235
Molecular FormulaC31H24F9N3O2
Molecular Weight641.53 g/mol
Exact Mass641.17
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-ethyl-1-phenylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCCc1cn(-c2ccccc2)nc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C31H24F9N3O2/c1-3-18-16-43(24-7-5-4-6-8-24)41-26(18)25-10-9-21(29(32,33)34)13-20(25)15-42-17(2)27(45-28(42)44)19-11-22(30(35,36)37)14-23(12-19)31(38,39)40/h4-14,16-17,27H,3,15H2,1-2H3/t17-,27-/m0/s1
InChIKeyWDIXBKFHAOSYJW-SOKVYYICSA-N
XLogP9.24
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.53
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-ethyl-1-phenylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(1S,2R)-7-(1-benzyl-1H-pyrazol-4-yl)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-1-(4-fluorophenyl)-2,3,8,8a-tetrahydroindolizin-5(1H)-one
CID 46884517
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(1-isopropyl-1H-pyrrol-3-yl)-5-(trifluoromethyl)benzyl]-4-methyl-1,3-oxazolidin-2-one
CID 11642706
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-{[3'-(1H-pyrazol-1-yl)-4-(trifluoromethyl)biphenyl-2-yl]methyl}-1,3-oxazolidin-2-one
CID 25008129
2-[3-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-(1-methylpyrazol-4-yl)phenyl]acetic acid
CID 44206394
(1S)-7-(1-benzylpyrazol-4-yl)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 57961495
(R)-6-allyl-6-(4-fluorophenyl)-3-((S)-1-(4-(3-(trifluoromethyl)-1H-pyrazol-1-yl)phenyl)ethyl)-1,3-oxazinan-2-one
CID 58109153
(4S,5R)-3-[[2-(4-ethyl-1-phenylpyrazol-3-yl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 58355925
(4S,5R)-4-methyl-3-[[5-methyl-2-(3-pyrazol-1-ylphenyl)phenyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 58356002
(6R)-3-[(1S)-1-[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
CID 58485363
(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[[2-(1-propan-2-ylpyrrol-3-yl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one
CID 59135255
6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-1,3-oxazinan-2-one
CID 66857409
2-[3-[2-[(4-Methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenyl]-4-(1-methylpyrazol-4-yl)phenyl]acetic acid
CID 66892349

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-ethyl-1-phenylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-ethyl-1-phenylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 25010235) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-ethyl-1-phenylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-ethyl-1-phenylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-ethyl-1-phenylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is CCc1cn(-c2ccccc2)nc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.
What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-ethyl-1-phenylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is WDIXBKFHAOSYJW-SOKVYYICSA-N. The full InChI is InChI=1S/C31H24F9N3O2/c1-3-18-16-43(24-7-5-4-6-8-24)41-26(18)25-10-9-21(29(32,33)34)13-20(25)15-42-17(2)27(45-28(42)44)19-11-22(30(35,36)37)14-23(12-19)31(38,39)40/h4-14,16-17,27H,3,15H2,1-2H3/t17-,27-/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-ethyl-1-phenylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-ethyl-1-phenylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 641.53 g/mol, XLogP of 9.24, 6 rotatable bonds, 0 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]-3-[[2-(4-ethyl-1-phenylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 25010235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).