3-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluoro-4-methoxyphenyl]-2,2-dimethylpropanamide

C33H37F7N2O4 — CID 70675340

IUPAC3-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluoro-4-methoxyphenyl]-2,2-dimethylpropanamide
SMILESCOc1cc(F)c(CC(C)(C)C(N)=O)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/C33H37F7N2O4/c1-17-27(18-9-21(32(35,36)37)12-22(10-18)33(38,39)40)46-29(44)42(17)16-20-14-30(2,3)8-7-23(20)24-11-19(15-31(4,5)28(41)43)25(34)13-26(24)45-6/h9-13,17,27H,7-8,14-16H2,1-6H3,(H2,41,43)/t17-,27-/m0/s1
InChIKeyIYODFHHJJCBLDQ-SOKVYYICSA-N
MW658.66 g/mol
LogP8.47
Rot. Bonds8

About 3-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluoro-4-methoxyphenyl]-2,2-dimethylpropanamide

3-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluoro-4-methoxyphenyl]-2,2-dimethylpropanamide (PubChem CID 70675340) has the molecular formula C33H37F7N2O4 and a molecular weight of 658.66 g/mol. Its IUPAC name is 3-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluoro-4-methoxyphenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluoro-4-methoxyphenyl]-2,2-dimethylpropanamide
PubChem CID70675340
Molecular FormulaC33H37F7N2O4
Molecular Weight658.66 g/mol
Exact Mass658.26
IUPAC Name3-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluoro-4-methoxyphenyl]-2,2-dimethylpropanamide
SMILESCOc1cc(F)c(CC(C)(C)C(N)=O)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/C33H37F7N2O4/c1-17-27(18-9-21(32(35,36)37)12-22(10-18)33(38,39)40)46-29(44)42(17)16-20-14-30(2,3)8-7-23(20)24-11-19(15-31(4,5)28(41)43)25(34)13-26(24)45-6/h9-13,17,27H,7-8,14-16H2,1-6H3,(H2,41,43)/t17-,27-/m0/s1
InChIKeyIYODFHHJJCBLDQ-SOKVYYICSA-N
XLogP8.47
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.66
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluoro-4-methoxyphenyl]-2,2-dimethylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluoro-4-methoxyphenyl]-2,2-dimethylpropanamide?
The IUPAC name of 3-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluoro-4-methoxyphenyl]-2,2-dimethylpropanamide (CID 70675340) is 3-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluoro-4-methoxyphenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluoro-4-methoxyphenyl]-2,2-dimethylpropanamide?
The canonical SMILES for 3-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluoro-4-methoxyphenyl]-2,2-dimethylpropanamide is COc1cc(F)c(CC(C)(C)C(N)=O)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 3-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluoro-4-methoxyphenyl]-2,2-dimethylpropanamide?
The InChIKey is IYODFHHJJCBLDQ-SOKVYYICSA-N. The full InChI is InChI=1S/C33H37F7N2O4/c1-17-27(18-9-21(32(35,36)37)12-22(10-18)33(38,39)40)46-29(44)42(17)16-20-14-30(2,3)8-7-23(20)24-11-19(15-31(4,5)28(41)43)25(34)13-26(24)45-6/h9-13,17,27H,7-8,14-16H2,1-6H3,(H2,41,43)/t17-,27-/m0/s1.
What are the key properties of 3-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluoro-4-methoxyphenyl]-2,2-dimethylpropanamide?
3-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluoro-4-methoxyphenyl]-2,2-dimethylpropanamide has a molecular weight of 658.66 g/mol, XLogP of 8.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluoro-4-methoxyphenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 70675340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).