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]-5-(trifluoromethyl)phenyl]-3-fluorobenzoic acid

C35H29F10NO4 — CID 90317347

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]-5-(trifluoromethyl)phenyl]-3-fluorobenzoic 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)cc3F)cc(C(F)(F)F)c2)CCC(C)(C)C1
InChIInChI=1S/C35H29F10NO4/c1-17-29(21-11-24(34(40,41)42)14-25(12-21)35(43,44)45)50-31(49)46(17)16-22-15-32(2,3)7-6-26(22)19-8-20(10-23(9-19)33(37,38)39)27-5-4-18(30(47)48)13-28(27)36/h4-5,8-14,17,29H,6-7,15-16H2,1-3H3,(H,47,48)/t17-,29-/m0/s1
InChIKeyBVBOMNZUFPSKLU-ADKRDUOOSA-N
MW717.60 g/mol
LogP10.79
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]-5-(trifluoromethyl)phenyl]-3-fluorobenzoic 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]-5-(trifluoromethyl)phenyl]-3-fluorobenzoic acid (PubChem CID 90317347) has the molecular formula C35H29F10NO4 and a molecular weight of 717.60 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]-5-(trifluoromethyl)phenyl]-3-fluorobenzoic 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]-5-(trifluoromethyl)phenyl]-3-fluorobenzoic acid
PubChem CID90317347
Molecular FormulaC35H29F10NO4
Molecular Weight717.60 g/mol
Exact Mass717.19
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]-5-(trifluoromethyl)phenyl]-3-fluorobenzoic 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)cc3F)cc(C(F)(F)F)c2)CCC(C)(C)C1
InChIInChI=1S/C35H29F10NO4/c1-17-29(21-11-24(34(40,41)42)14-25(12-21)35(43,44)45)50-31(49)46(17)16-22-15-32(2,3)7-6-26(22)19-8-20(10-23(9-19)33(37,38)39)27-5-4-18(30(47)48)13-28(27)36/h4-5,8-14,17,29H,6-7,15-16H2,1-3H3,(H,47,48)/t17-,29-/m0/s1
InChIKeyBVBOMNZUFPSKLU-ADKRDUOOSA-N
XLogP10.79
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.60
LogP ≤ 510.79
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]-5-(trifluoromethyl)phenyl]-3-fluorobenzoic 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]-5-(trifluoromethyl)phenyl]-3-fluorobenzoic 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]-5-(trifluoromethyl)phenyl]-3-fluorobenzoic acid (CID 90317347) 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]-5-(trifluoromethyl)phenyl]-3-fluorobenzoic 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]-5-(trifluoromethyl)phenyl]-3-fluorobenzoic 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]-5-(trifluoromethyl)phenyl]-3-fluorobenzoic 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)cc3F)cc(C(F)(F)F)c2)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]-5-(trifluoromethyl)phenyl]-3-fluorobenzoic acid?
The InChIKey is BVBOMNZUFPSKLU-ADKRDUOOSA-N. The full InChI is InChI=1S/C35H29F10NO4/c1-17-29(21-11-24(34(40,41)42)14-25(12-21)35(43,44)45)50-31(49)46(17)16-22-15-32(2,3)7-6-26(22)19-8-20(10-23(9-19)33(37,38)39)27-5-4-18(30(47)48)13-28(27)36/h4-5,8-14,17,29H,6-7,15-16H2,1-3H3,(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]-5-(trifluoromethyl)phenyl]-3-fluorobenzoic 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]-5-(trifluoromethyl)phenyl]-3-fluorobenzoic acid has a molecular weight of 717.60 g/mol, XLogP of 10.79, 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]-5-(trifluoromethyl)phenyl]-3-fluorobenzoic acid is sourced from PubChem (CID 90317347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).