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

C21H22BrF6NO2 — CID 90327830

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-bromo-5,5-dimethylcyclohexen-1-yl)methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESC[C@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1CC1=C(Br)CCC(C)(C)C1
InChIInChI=1S/C21H22BrF6NO2/c1-11-17(12-6-14(20(23,24)25)8-15(7-12)21(26,27)28)31-18(30)29(11)10-13-9-19(2,3)5-4-16(13)22/h6-8,11,17H,4-5,9-10H2,1-3H3/t11-,17-/m0/s1
InChIKeyXZZBXYBEVYGAQT-GTNSWQLSSA-N
MW514.30 g/mol
LogP7.47
Rot. Bonds3

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

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-bromo-5,5-dimethylcyclohexen-1-yl)methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 90327830) has the molecular formula C21H22BrF6NO2 and a molecular weight of 514.30 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-bromo-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-bromo-5,5-dimethylcyclohexen-1-yl)methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID90327830
Molecular FormulaC21H22BrF6NO2
Molecular Weight514.30 g/mol
Exact Mass513.07
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-bromo-5,5-dimethylcyclohexen-1-yl)methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESC[C@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1CC1=C(Br)CCC(C)(C)C1
InChIInChI=1S/C21H22BrF6NO2/c1-11-17(12-6-14(20(23,24)25)8-15(7-12)21(26,27)28)31-18(30)29(11)10-13-9-19(2,3)5-4-16(13)22/h6-8,11,17H,4-5,9-10H2,1-3H3/t11-,17-/m0/s1
InChIKeyXZZBXYBEVYGAQT-GTNSWQLSSA-N
XLogP7.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.30
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5,5-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 144677484
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3-chloro-4-fluorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 90317247
(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
methyl 4-[3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-5-(trifluoromethyl)phenyl]benzoate
CID 130179755
(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-(5-cyclopropyl-4-fluoro-2-methoxyphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 70674858
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]-5-(trifluoromethyl)phenyl]-3-fluorobenzoic acid
CID 90317347
6-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-5-methoxy-2,3-dihydroindole-1-carboxylate
CID 154506880
methyl 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-fluorophenyl]benzoate
CID 90317505
methyl 4-[5-[2-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluorophenyl]benzoate
CID 130179792
(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
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

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-bromo-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-bromo-5,5-dimethylcyclohexen-1-yl)methyl]-4-methyl-1,3-oxazolidin-2-one (CID 90327830) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-bromo-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-bromo-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-bromo-5,5-dimethylcyclohexen-1-yl)methyl]-4-methyl-1,3-oxazolidin-2-one is C[C@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1CC1=C(Br)CCC(C)(C)C1.
What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-bromo-5,5-dimethylcyclohexen-1-yl)methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is XZZBXYBEVYGAQT-GTNSWQLSSA-N. The full InChI is InChI=1S/C21H22BrF6NO2/c1-11-17(12-6-14(20(23,24)25)8-15(7-12)21(26,27)28)31-18(30)29(11)10-13-9-19(2,3)5-4-16(13)22/h6-8,11,17H,4-5,9-10H2,1-3H3/t11-,17-/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-bromo-5,5-dimethylcyclohexen-1-yl)methyl]-4-methyl-1,3-oxazolidin-2-one?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-bromo-5,5-dimethylcyclohexen-1-yl)methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 514.30 g/mol, XLogP of 7.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2-bromo-5,5-dimethylcyclohexen-1-yl)methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 90327830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).