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

C34H24F9NO4 — CID 25008647

IUPAC4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1cccc(-c2ccc(C(F)(F)F)cc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1
InChIInChI=1S/C34H24F9NO4/c1-17-10-21(30(45)46)6-8-27(17)19-4-3-5-20(11-19)28-9-7-24(32(35,36)37)14-23(28)16-44-18(2)29(48-31(44)47)22-12-25(33(38,39)40)15-26(13-22)34(41,42)43/h3-15,18,29H,16H2,1-2H3,(H,45,46)/t18-,29-/m0/s1
InChIKeyFCGBKZIIWZGDML-YRVHBCJASA-N
MW681.55 g/mol
LogP10.17
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-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid

4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid (PubChem CID 25008647) has the molecular formula C34H24F9NO4 and a molecular weight of 681.55 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-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic 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-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid
PubChem CID25008647
Molecular FormulaC34H24F9NO4
Molecular Weight681.55 g/mol
Exact Mass681.16
IUPAC Name4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1cccc(-c2ccc(C(F)(F)F)cc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1
InChIInChI=1S/C34H24F9NO4/c1-17-10-21(30(45)46)6-8-27(17)19-4-3-5-20(11-19)28-9-7-24(32(35,36)37)14-23(28)16-44-18(2)29(48-31(44)47)22-12-25(33(38,39)40)15-26(13-22)34(41,42)43/h3-15,18,29H,16H2,1-2H3,(H,45,46)/t18-,29-/m0/s1
InChIKeyFCGBKZIIWZGDML-YRVHBCJASA-N
XLogP10.17
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.55
LogP ≤ 510.17
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-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic 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-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic 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-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid (CID 25008647) is 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic 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-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic 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-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1-c1cccc(-c2ccc(C(F)(F)F)cc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)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-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid?
The InChIKey is FCGBKZIIWZGDML-YRVHBCJASA-N. The full InChI is InChI=1S/C34H24F9NO4/c1-17-10-21(30(45)46)6-8-27(17)19-4-3-5-20(11-19)28-9-7-24(32(35,36)37)14-23(28)16-44-18(2)29(48-31(44)47)22-12-25(33(38,39)40)15-26(13-22)34(41,42)43/h3-15,18,29H,16H2,1-2H3,(H,45,46)/t18-,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-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid?
4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid has a molecular weight of 681.55 g/mol, XLogP of 10.17, 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-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid is sourced from PubChem (CID 25008647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).