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]-N-ethyl-3-(trifluoromethyl)benzamide

C37H34F10N2O3 — CID 90317154

IUPAC4-[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]-N-ethyl-3-(trifluoromethyl)benzamide
SMILESCCNC(=O)c1ccc(-c2ccc(F)c(C3=C(CN4C(=O)O[C@H](c5cc(C(F)(F)F)cc(C(F)(F)F)c5)[C@@H]4C)CC(C)(C)CC3)c2)c(C(F)(F)F)c1
InChIInChI=1S/C37H34F10N2O3/c1-5-48-32(50)21-6-8-27(29(15-21)37(45,46)47)20-7-9-30(38)28(14-20)26-10-11-34(3,4)17-23(26)18-49-19(2)31(52-33(49)51)22-12-24(35(39,40)41)16-25(13-22)36(42,43)44/h6-9,12-16,19,31H,5,10-11,17-18H2,1-4H3,(H,48,50)/t19-,31-/m0/s1
InChIKeyAYKFBSZDGTVRCK-RQZFFVEVSA-N
MW744.67 g/mol
LogP10.84
Rot. Bonds7

About 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]-N-ethyl-3-(trifluoromethyl)benzamide

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]-N-ethyl-3-(trifluoromethyl)benzamide (PubChem CID 90317154) has the molecular formula C37H34F10N2O3 and a molecular weight of 744.67 g/mol. Its IUPAC name is 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]-N-ethyl-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[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]-N-ethyl-3-(trifluoromethyl)benzamide
PubChem CID90317154
Molecular FormulaC37H34F10N2O3
Molecular Weight744.67 g/mol
Exact Mass744.24
IUPAC Name4-[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]-N-ethyl-3-(trifluoromethyl)benzamide
SMILESCCNC(=O)c1ccc(-c2ccc(F)c(C3=C(CN4C(=O)O[C@H](c5cc(C(F)(F)F)cc(C(F)(F)F)c5)[C@@H]4C)CC(C)(C)CC3)c2)c(C(F)(F)F)c1
InChIInChI=1S/C37H34F10N2O3/c1-5-48-32(50)21-6-8-27(29(15-21)37(45,46)47)20-7-9-30(38)28(14-20)26-10-11-34(3,4)17-23(26)18-49-19(2)31(52-33(49)51)22-12-24(35(39,40)41)16-25(13-22)36(42,43)44/h6-9,12-16,19,31H,5,10-11,17-18H2,1-4H3,(H,48,50)/t19-,31-/m0/s1
InChIKeyAYKFBSZDGTVRCK-RQZFFVEVSA-N
XLogP10.84
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.67
LogP ≤ 510.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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]-N-ethyl-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-N-ethyl-3-(trifluoromethyl)benzamide?
The IUPAC name of 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]-N-ethyl-3-(trifluoromethyl)benzamide (CID 90317154) is 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]-N-ethyl-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 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]-N-ethyl-3-(trifluoromethyl)benzamide?
The canonical SMILES for 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]-N-ethyl-3-(trifluoromethyl)benzamide is CCNC(=O)c1ccc(-c2ccc(F)c(C3=C(CN4C(=O)O[C@H](c5cc(C(F)(F)F)cc(C(F)(F)F)c5)[C@@H]4C)CC(C)(C)CC3)c2)c(C(F)(F)F)c1.
What is the InChIKey of 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]-N-ethyl-3-(trifluoromethyl)benzamide?
The InChIKey is AYKFBSZDGTVRCK-RQZFFVEVSA-N. The full InChI is InChI=1S/C37H34F10N2O3/c1-5-48-32(50)21-6-8-27(29(15-21)37(45,46)47)20-7-9-30(38)28(14-20)26-10-11-34(3,4)17-23(26)18-49-19(2)31(52-33(49)51)22-12-24(35(39,40)41)16-25(13-22)36(42,43)44/h6-9,12-16,19,31H,5,10-11,17-18H2,1-4H3,(H,48,50)/t19-,31-/m0/s1.
What are the key properties of 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]-N-ethyl-3-(trifluoromethyl)benzamide?
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]-N-ethyl-3-(trifluoromethyl)benzamide has a molecular weight of 744.67 g/mol, XLogP of 10.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-N-ethyl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 90317154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).