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]-3-chlorobenzoic acid

C34H29ClF7NO4 — CID 90317196

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]-3-chlorobenzoic 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)cc3Cl)ccc2F)CCC(C)(C)C1
InChIInChI=1S/C34H29ClF7NO4/c1-17-29(20-10-22(33(37,38)39)14-23(11-20)34(40,41)42)47-31(46)43(17)16-21-15-32(2,3)9-8-24(21)26-12-18(5-7-28(26)36)25-6-4-19(30(44)45)13-27(25)35/h4-7,10-14,17,29H,8-9,15-16H2,1-3H3,(H,44,45)/t17-,29-/m0/s1
InChIKeyOCGPVGXQMOJEMC-ADKRDUOOSA-N
MW684.05 g/mol
LogP10.43
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-fluorophenyl]-3-chlorobenzoic 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-fluorophenyl]-3-chlorobenzoic acid (PubChem CID 90317196) has the molecular formula C34H29ClF7NO4 and a molecular weight of 684.05 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]-3-chlorobenzoic 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-fluorophenyl]-3-chlorobenzoic acid
PubChem CID90317196
Molecular FormulaC34H29ClF7NO4
Molecular Weight684.05 g/mol
Exact Mass683.17
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]-3-chlorobenzoic 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)cc3Cl)ccc2F)CCC(C)(C)C1
InChIInChI=1S/C34H29ClF7NO4/c1-17-29(20-10-22(33(37,38)39)14-23(11-20)34(40,41)42)47-31(46)43(17)16-21-15-32(2,3)9-8-24(21)26-12-18(5-7-28(26)36)25-6-4-19(30(44)45)13-27(25)35/h4-7,10-14,17,29H,8-9,15-16H2,1-3H3,(H,44,45)/t17-,29-/m0/s1
InChIKeyOCGPVGXQMOJEMC-ADKRDUOOSA-N
XLogP10.43
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.05
LogP ≤ 510.43
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]-3-chlorobenzoic 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-fluorophenyl]-3-chlorobenzoic 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-fluorophenyl]-3-chlorobenzoic acid (CID 90317196) 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]-3-chlorobenzoic 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-fluorophenyl]-3-chlorobenzoic 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-fluorophenyl]-3-chlorobenzoic 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)cc3Cl)ccc2F)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-fluorophenyl]-3-chlorobenzoic acid?
The InChIKey is OCGPVGXQMOJEMC-ADKRDUOOSA-N. The full InChI is InChI=1S/C34H29ClF7NO4/c1-17-29(20-10-22(33(37,38)39)14-23(11-20)34(40,41)42)47-31(46)43(17)16-21-15-32(2,3)9-8-24(21)26-12-18(5-7-28(26)36)25-6-4-19(30(44)45)13-27(25)35/h4-7,10-14,17,29H,8-9,15-16H2,1-3H3,(H,44,45)/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-fluorophenyl]-3-chlorobenzoic 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-fluorophenyl]-3-chlorobenzoic acid has a molecular weight of 684.05 g/mol, XLogP of 10.43, 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-fluorophenyl]-3-chlorobenzoic acid is sourced from PubChem (CID 90317196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).