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

C33H25F9N2O4S — CID 25010234

IUPAC4-[4-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-5-ethyl-1,3-thiazol-2-yl]-3-methylbenzoic acid
SMILESCCc1sc(-c2ccc(C(=O)O)cc2C)nc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C33H25F9N2O4S/c1-4-25-26(43-28(49-25)23-7-5-17(29(45)46)9-15(23)2)24-8-6-20(31(34,35)36)12-19(24)14-44-16(3)27(48-30(44)47)18-10-21(32(37,38)39)13-22(11-18)33(40,41)42/h5-13,16,27H,4,14H2,1-3H3,(H,45,46)/t16-,27-/m0/s1
InChIKeyURBSHKLOXNZPBQ-OQRWROFFSA-N
MW716.62 g/mol
LogP10.18
Rot. Bonds7

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

4-[4-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-5-ethyl-1,3-thiazol-2-yl]-3-methylbenzoic acid (PubChem CID 25010234) has the molecular formula C33H25F9N2O4S and a molecular weight of 716.62 g/mol. Its IUPAC name is 4-[4-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-5-ethyl-1,3-thiazol-2-yl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[4-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-5-ethyl-1,3-thiazol-2-yl]-3-methylbenzoic acid
PubChem CID25010234
Molecular FormulaC33H25F9N2O4S
Molecular Weight716.62 g/mol
Exact Mass716.14
IUPAC Name4-[4-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-5-ethyl-1,3-thiazol-2-yl]-3-methylbenzoic acid
SMILESCCc1sc(-c2ccc(C(=O)O)cc2C)nc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C33H25F9N2O4S/c1-4-25-26(43-28(49-25)23-7-5-17(29(45)46)9-15(23)2)24-8-6-20(31(34,35)36)12-19(24)14-44-16(3)27(48-30(44)47)18-10-21(32(37,38)39)13-22(11-18)33(40,41)42/h5-13,16,27H,4,14H2,1-3H3,(H,45,46)/t16-,27-/m0/s1
InChIKeyURBSHKLOXNZPBQ-OQRWROFFSA-N
XLogP10.18
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.62
LogP ≤ 510.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-5-ethyl-1,3-thiazol-2-yl]-3-methylbenzoic acid?
The IUPAC name of 4-[4-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-5-ethyl-1,3-thiazol-2-yl]-3-methylbenzoic acid (CID 25010234) is 4-[4-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-5-ethyl-1,3-thiazol-2-yl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[4-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-5-ethyl-1,3-thiazol-2-yl]-3-methylbenzoic acid?
The canonical SMILES for 4-[4-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-5-ethyl-1,3-thiazol-2-yl]-3-methylbenzoic acid is CCc1sc(-c2ccc(C(=O)O)cc2C)nc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.
What is the InChIKey of 4-[4-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-5-ethyl-1,3-thiazol-2-yl]-3-methylbenzoic acid?
The InChIKey is URBSHKLOXNZPBQ-OQRWROFFSA-N. The full InChI is InChI=1S/C33H25F9N2O4S/c1-4-25-26(43-28(49-25)23-7-5-17(29(45)46)9-15(23)2)24-8-6-20(31(34,35)36)12-19(24)14-44-16(3)27(48-30(44)47)18-10-21(32(37,38)39)13-22(11-18)33(40,41)42/h5-13,16,27H,4,14H2,1-3H3,(H,45,46)/t16-,27-/m0/s1.
What are the key properties of 4-[4-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-5-ethyl-1,3-thiazol-2-yl]-3-methylbenzoic acid?
4-[4-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-5-ethyl-1,3-thiazol-2-yl]-3-methylbenzoic acid has a molecular weight of 716.62 g/mol, XLogP of 10.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-5-ethyl-1,3-thiazol-2-yl]-3-methylbenzoic acid is sourced from PubChem (CID 25010234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).