(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxyphenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one

C33H35F6NO4 — CID 89052373

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxyphenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCOc1ccc(C2=CCOCC2)cc1C1=C(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)CC(C)(C)CC1
InChIInChI=1S/C33H35F6NO4/c1-19-29(22-13-24(32(34,35)36)16-25(14-22)33(37,38)39)44-30(41)40(19)18-23-17-31(2,3)10-7-26(23)27-15-21(5-6-28(27)42-4)20-8-11-43-12-9-20/h5-6,8,13-16,19,29H,7,9-12,17-18H2,1-4H3/t19-,29-/m0/s1
InChIKeyMLJVZDQAHVFSGH-SLQAJWMNSA-N
MW623.63 g/mol
LogP9.08
Rot. Bonds6

About (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxyphenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxyphenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 89052373) has the molecular formula C33H35F6NO4 and a molecular weight of 623.63 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxyphenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxyphenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID89052373
Molecular FormulaC33H35F6NO4
Molecular Weight623.63 g/mol
Exact Mass623.25
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxyphenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCOc1ccc(C2=CCOCC2)cc1C1=C(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)CC(C)(C)CC1
InChIInChI=1S/C33H35F6NO4/c1-19-29(22-13-24(32(34,35)36)16-25(14-22)33(37,38)39)44-30(41)40(19)18-23-17-31(2,3)10-7-26(23)27-15-21(5-6-28(27)42-4)20-8-11-43-12-9-20/h5-6,8,13-16,19,29H,7,9-12,17-18H2,1-4H3/t19-,29-/m0/s1
InChIKeyMLJVZDQAHVFSGH-SLQAJWMNSA-N
XLogP9.08
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.63
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxyphenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one with MolForge

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Related Compounds

4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]-3,5-difluorobenzoic acid
CID 90317404
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-(1-hydroxyethyl)-2-methoxyphenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 70673815
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-methoxy-5-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 89052490
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-methoxy-5-[methyl(1,1,1-trifluoropropan-2-yl)amino]phenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 89052483
N-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]-N-ethylacetamide
CID 89052374
methyl 5-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]-3-methylpyridine-2-carboxylate
CID 77106302
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(5-cyclopropyl-4-fluoro-2-methoxyphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 70674858
4-[3-[4,4-dimethyl-2-[[(4R,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 118506690
N-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]-2,2,2-trifluoro-N-methylacetamide
CID 89052361
4-[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]-3,5-difluorobenzoic acid
CID 118506723
methyl 2-[3-[2-[[(4R,5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]-3-methyl-4-phenylbenzoate
CID 118498026
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[4-fluoro-2-methoxy-5-(1-methylcyclopropyl)phenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 70675098

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxyphenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxyphenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 89052373) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxyphenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxyphenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxyphenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one is COc1ccc(C2=CCOCC2)cc1C1=C(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)CC(C)(C)CC1.
What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxyphenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is MLJVZDQAHVFSGH-SLQAJWMNSA-N. The full InChI is InChI=1S/C33H35F6NO4/c1-19-29(22-13-24(32(34,35)36)16-25(14-22)33(37,38)39)44-30(41)40(19)18-23-17-31(2,3)10-7-26(23)27-15-21(5-6-28(27)42-4)20-8-11-43-12-9-20/h5-6,8,13-16,19,29H,7,9-12,17-18H2,1-4H3/t19-,29-/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxyphenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxyphenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 623.63 g/mol, XLogP of 9.08, 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-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxyphenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 89052373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).