4-[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]-4-methoxy-2-(trifluoromethyl)phenyl]benzoic acid

C36H32F9NO5 — CID 77106917

IUPAC4-[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]-4-methoxy-2-(trifluoromethyl)phenyl]benzoic acid
SMILESCOc1cc(C(F)(F)F)c(-c2ccc(C(=O)O)cc2)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/C36H32F9NO5/c1-18-30(21-11-23(34(37,38)39)13-24(12-21)35(40,41)42)51-32(49)46(18)17-22-16-33(2,3)10-9-25(22)27-14-26(19-5-7-20(8-6-19)31(47)48)28(36(43,44)45)15-29(27)50-4/h5-8,11-15,18,30H,9-10,16-17H2,1-4H3,(H,47,48)/t18-,30-/m0/s1
InChIKeyZGSYRXUJIPOAIB-PBYQXAPXSA-N
MW729.64 g/mol
LogP10.66
Rot. Bonds7

About 4-[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]-4-methoxy-2-(trifluoromethyl)phenyl]benzoic acid

4-[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]-4-methoxy-2-(trifluoromethyl)phenyl]benzoic acid (PubChem CID 77106917) has the molecular formula C36H32F9NO5 and a molecular weight of 729.64 g/mol. Its IUPAC name is 4-[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]-4-methoxy-2-(trifluoromethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[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]-4-methoxy-2-(trifluoromethyl)phenyl]benzoic acid
PubChem CID77106917
Molecular FormulaC36H32F9NO5
Molecular Weight729.64 g/mol
Exact Mass729.21
IUPAC Name4-[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]-4-methoxy-2-(trifluoromethyl)phenyl]benzoic acid
SMILESCOc1cc(C(F)(F)F)c(-c2ccc(C(=O)O)cc2)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/C36H32F9NO5/c1-18-30(21-11-23(34(37,38)39)13-24(12-21)35(40,41)42)51-32(49)46(18)17-22-16-33(2,3)10-9-25(22)27-14-26(19-5-7-20(8-6-19)31(47)48)28(36(43,44)45)15-29(27)50-4/h5-8,11-15,18,30H,9-10,16-17H2,1-4H3,(H,47,48)/t18-,30-/m0/s1
InChIKeyZGSYRXUJIPOAIB-PBYQXAPXSA-N
XLogP10.66
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.64
LogP ≤ 510.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[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]-4-methoxy-2-(trifluoromethyl)phenyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[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]-4-methoxy-2-(trifluoromethyl)phenyl]benzoic acid?
The IUPAC name of 4-[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]-4-methoxy-2-(trifluoromethyl)phenyl]benzoic acid (CID 77106917) is 4-[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]-4-methoxy-2-(trifluoromethyl)phenyl]benzoic acid.
What is the SMILES notation for 4-[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]-4-methoxy-2-(trifluoromethyl)phenyl]benzoic acid?
The canonical SMILES for 4-[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]-4-methoxy-2-(trifluoromethyl)phenyl]benzoic acid is COc1cc(C(F)(F)F)c(-c2ccc(C(=O)O)cc2)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 4-[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]-4-methoxy-2-(trifluoromethyl)phenyl]benzoic acid?
The InChIKey is ZGSYRXUJIPOAIB-PBYQXAPXSA-N. The full InChI is InChI=1S/C36H32F9NO5/c1-18-30(21-11-23(34(37,38)39)13-24(12-21)35(40,41)42)51-32(49)46(18)17-22-16-33(2,3)10-9-25(22)27-14-26(19-5-7-20(8-6-19)31(47)48)28(36(43,44)45)15-29(27)50-4/h5-8,11-15,18,30H,9-10,16-17H2,1-4H3,(H,47,48)/t18-,30-/m0/s1.
What are the key properties of 4-[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]-4-methoxy-2-(trifluoromethyl)phenyl]benzoic acid?
4-[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]-4-methoxy-2-(trifluoromethyl)phenyl]benzoic acid has a molecular weight of 729.64 g/mol, XLogP of 10.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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]-4-methoxy-2-(trifluoromethyl)phenyl]benzoic acid is sourced from PubChem (CID 77106917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).