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-chlorophenyl]-3-(trifluoromethyl)benzoic acid

C35H29ClF9NO4 — CID 90317186

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-chlorophenyl]-3-(trifluoromethyl)benzoic acid
SMILESC[C@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1CC1=C(c2cc(-c3ccc(C(=O)O)cc3C(F)(F)F)ccc2Cl)CCC(C)(C)C1
InChIInChI=1S/C35H29ClF9NO4/c1-17-29(20-10-22(33(37,38)39)14-23(11-20)34(40,41)42)50-31(49)46(17)16-21-15-32(2,3)9-8-24(21)26-12-18(5-7-28(26)36)25-6-4-19(30(47)48)13-27(25)35(43,44)45/h4-7,10-14,17,29H,8-9,15-16H2,1-3H3,(H,47,48)/t17-,29-/m0/s1
InChIKeyOBGPYICAGBJCJA-ADKRDUOOSA-N
MW734.06 g/mol
LogP11.31
Rot. Bonds6

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-chlorophenyl]-3-(trifluoromethyl)benzoic acid

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-chlorophenyl]-3-(trifluoromethyl)benzoic acid (PubChem CID 90317186) has the molecular formula C35H29ClF9NO4 and a molecular weight of 734.06 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-chlorophenyl]-3-(trifluoromethyl)benzoic acid.

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-chlorophenyl]-3-(trifluoromethyl)benzoic acid
PubChem CID90317186
Molecular FormulaC35H29ClF9NO4
Molecular Weight734.06 g/mol
Exact Mass733.16
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-chlorophenyl]-3-(trifluoromethyl)benzoic acid
SMILESC[C@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1CC1=C(c2cc(-c3ccc(C(=O)O)cc3C(F)(F)F)ccc2Cl)CCC(C)(C)C1
InChIInChI=1S/C35H29ClF9NO4/c1-17-29(20-10-22(33(37,38)39)14-23(11-20)34(40,41)42)50-31(49)46(17)16-21-15-32(2,3)9-8-24(21)26-12-18(5-7-28(26)36)25-6-4-19(30(47)48)13-27(25)35(43,44)45/h4-7,10-14,17,29H,8-9,15-16H2,1-3H3,(H,47,48)/t17-,29-/m0/s1
InChIKeyOBGPYICAGBJCJA-ADKRDUOOSA-N
XLogP11.31
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.06
LogP ≤ 511.31
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-chlorophenyl]-3-(trifluoromethyl)benzoic acid 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-chlorophenyl]-3-(trifluoromethyl)benzoic acid?
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-chlorophenyl]-3-(trifluoromethyl)benzoic acid (CID 90317186) 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-chlorophenyl]-3-(trifluoromethyl)benzoic acid.
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-chlorophenyl]-3-(trifluoromethyl)benzoic acid?
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-chlorophenyl]-3-(trifluoromethyl)benzoic acid is C[C@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1CC1=C(c2cc(-c3ccc(C(=O)O)cc3C(F)(F)F)ccc2Cl)CCC(C)(C)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-chlorophenyl]-3-(trifluoromethyl)benzoic acid?
The InChIKey is OBGPYICAGBJCJA-ADKRDUOOSA-N. The full InChI is InChI=1S/C35H29ClF9NO4/c1-17-29(20-10-22(33(37,38)39)14-23(11-20)34(40,41)42)50-31(49)46(17)16-21-15-32(2,3)9-8-24(21)26-12-18(5-7-28(26)36)25-6-4-19(30(47)48)13-27(25)35(43,44)45/h4-7,10-14,17,29H,8-9,15-16H2,1-3H3,(H,47,48)/t17-,29-/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-chlorophenyl]-3-(trifluoromethyl)benzoic acid?
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-chlorophenyl]-3-(trifluoromethyl)benzoic acid has a molecular weight of 734.06 g/mol, XLogP of 11.31, 6 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-chlorophenyl]-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 90317186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).