(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-tert-butyl-2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)cyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one

C33H38F7NO3 — CID 70673814

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-tert-butyl-2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)cyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCOc1cc(F)c(C(C)C)cc1C1=C(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)CC(C(C)(C)C)CC1
InChIInChI=1S/C33H38F7NO3/c1-17(2)25-14-26(28(43-7)15-27(25)34)24-9-8-21(31(4,5)6)12-20(24)16-41-18(3)29(44-30(41)42)19-10-22(32(35,36)37)13-23(11-19)33(38,39)40/h10-11,13-15,17-18,21,29H,8-9,12,16H2,1-7H3/t18-,21?,29-/m0/s1
InChIKeyNFECCJSGJCKSFL-GKKUASBFSA-N
MW629.66 g/mol
LogP10.18
Rot. Bonds6

About (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-tert-butyl-2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)cyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-tert-butyl-2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)cyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 70673814) has the molecular formula C33H38F7NO3 and a molecular weight of 629.66 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-tert-butyl-2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)cyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-tert-butyl-2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)cyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID70673814
Molecular FormulaC33H38F7NO3
Molecular Weight629.66 g/mol
Exact Mass629.27
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-tert-butyl-2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)cyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCOc1cc(F)c(C(C)C)cc1C1=C(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)CC(C(C)(C)C)CC1
InChIInChI=1S/C33H38F7NO3/c1-17(2)25-14-26(28(43-7)15-27(25)34)24-9-8-21(31(4,5)6)12-20(24)16-41-18(3)29(44-30(41)42)19-10-22(32(35,36)37)13-23(11-19)33(38,39)40/h10-11,13-15,17-18,21,29H,8-9,12,16H2,1-7H3/t18-,21?,29-/m0/s1
InChIKeyNFECCJSGJCKSFL-GKKUASBFSA-N
XLogP10.18
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.66
LogP ≤ 510.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5,5-difluoro-2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)cyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 70674055
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-methoxy-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)cyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 70674511
(4R,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-bromo-2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 87121657
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;methane
CID 161497090
(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-propan-2-ylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 59287336
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethylsulfanyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 57392491
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-1,3-dihydro-2-benzofuran-5-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 24970058
(4S)-3-[[5-amino-2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 59287349
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-1-benzothiophen-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 24969469
(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
(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,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-propan-2-ylsulfonylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 57397759

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-tert-butyl-2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)cyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-tert-butyl-2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)cyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 70673814) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-tert-butyl-2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)cyclohexen-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-[[5-tert-butyl-2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)cyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-tert-butyl-2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)cyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one is COc1cc(F)c(C(C)C)cc1C1=C(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)CC(C(C)(C)C)CC1.
What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-tert-butyl-2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)cyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is NFECCJSGJCKSFL-GKKUASBFSA-N. The full InChI is InChI=1S/C33H38F7NO3/c1-17(2)25-14-26(28(43-7)15-27(25)34)24-9-8-21(31(4,5)6)12-20(24)16-41-18(3)29(44-30(41)42)19-10-22(32(35,36)37)13-23(11-19)33(38,39)40/h10-11,13-15,17-18,21,29H,8-9,12,16H2,1-7H3/t18-,21?,29-/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-tert-butyl-2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)cyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-tert-butyl-2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)cyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 629.66 g/mol, XLogP of 10.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-tert-butyl-2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)cyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 70673814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).