4-[3-[2-[(4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzoic acid

C34H23ClF9NO4 — CID 25008303

IUPAC4-[3-[2-[(4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1ccc(Cl)c(-c2ccc(C(F)(F)F)cc2C2OC(=O)N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1
InChIInChI=1S/C34H23ClF9NO4/c1-16-9-20(30(46)47)3-6-24(16)19-4-8-28(35)26(12-19)25-7-5-21(32(36,37)38)14-27(25)29-17(2)45(31(48)49-29)15-18-10-22(33(39,40)41)13-23(11-18)34(42,43)44/h3-14,17,29H,15H2,1-2H3,(H,46,47)/t17-,29?/m1/s1
InChIKeyLGIZZIGERKQICA-RLDYEDSHSA-N
MW716.00 g/mol
LogP10.82
Rot. Bonds6

About 4-[3-[2-[(4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzoic acid

4-[3-[2-[(4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzoic acid (PubChem CID 25008303) has the molecular formula C34H23ClF9NO4 and a molecular weight of 716.00 g/mol. Its IUPAC name is 4-[3-[2-[(4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[3-[2-[(4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzoic acid
PubChem CID25008303
Molecular FormulaC34H23ClF9NO4
Molecular Weight716.00 g/mol
Exact Mass715.12
IUPAC Name4-[3-[2-[(4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1ccc(Cl)c(-c2ccc(C(F)(F)F)cc2C2OC(=O)N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1
InChIInChI=1S/C34H23ClF9NO4/c1-16-9-20(30(46)47)3-6-24(16)19-4-8-28(35)26(12-19)25-7-5-21(32(36,37)38)14-27(25)29-17(2)45(31(48)49-29)15-18-10-22(33(39,40)41)13-23(11-18)34(42,43)44/h3-14,17,29H,15H2,1-2H3,(H,46,47)/t17-,29?/m1/s1
InChIKeyLGIZZIGERKQICA-RLDYEDSHSA-N
XLogP10.82
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.00
LogP ≤ 510.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[3-[2-[(4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[(4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzoic acid?
The IUPAC name of 4-[3-[2-[(4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzoic acid (CID 25008303) is 4-[3-[2-[(4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[3-[2-[(4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[3-[2-[(4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1-c1ccc(Cl)c(-c2ccc(C(F)(F)F)cc2C2OC(=O)N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1.
What is the InChIKey of 4-[3-[2-[(4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzoic acid?
The InChIKey is LGIZZIGERKQICA-RLDYEDSHSA-N. The full InChI is InChI=1S/C34H23ClF9NO4/c1-16-9-20(30(46)47)3-6-24(16)19-4-8-28(35)26(12-19)25-7-5-21(32(36,37)38)14-27(25)29-17(2)45(31(48)49-29)15-18-10-22(33(39,40)41)13-23(11-18)34(42,43)44/h3-14,17,29H,15H2,1-2H3,(H,46,47)/t17-,29?/m1/s1.
What are the key properties of 4-[3-[2-[(4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzoic acid?
4-[3-[2-[(4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzoic acid has a molecular weight of 716.00 g/mol, XLogP of 10.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[(4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzoic acid is sourced from PubChem (CID 25008303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).