(4S,5R)-3-[[2-[4-(4-acetyl-2-methylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one

C32H23F9N2O3S — CID 25010056

IUPAC(4S,5R)-3-[[2-[4-(4-acetyl-2-methylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCC(=O)c1ccc(-c2csc(-c3ccc(C(F)(F)F)cc3CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)n2)c(C)c1
InChIInChI=1S/C32H23F9N2O3S/c1-15-8-18(17(3)44)4-6-24(15)26-14-47-28(42-26)25-7-5-21(30(33,34)35)11-20(25)13-43-16(2)27(46-29(43)45)19-9-22(31(36,37)38)12-23(10-19)32(39,40)41/h4-12,14,16,27H,13H2,1-3H3/t16-,27-/m0/s1
InChIKeyPSYRYNLMTYJRIY-OQRWROFFSA-N
MW686.60 g/mol
LogP10.13
Rot. Bonds6

About (4S,5R)-3-[[2-[4-(4-acetyl-2-methylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one

(4S,5R)-3-[[2-[4-(4-acetyl-2-methylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 25010056) has the molecular formula C32H23F9N2O3S and a molecular weight of 686.60 g/mol. Its IUPAC name is (4S,5R)-3-[[2-[4-(4-acetyl-2-methylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-3-[[2-[4-(4-acetyl-2-methylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID25010056
Molecular FormulaC32H23F9N2O3S
Molecular Weight686.60 g/mol
Exact Mass686.13
IUPAC Name(4S,5R)-3-[[2-[4-(4-acetyl-2-methylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCC(=O)c1ccc(-c2csc(-c3ccc(C(F)(F)F)cc3CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)n2)c(C)c1
InChIInChI=1S/C32H23F9N2O3S/c1-15-8-18(17(3)44)4-6-24(15)26-14-47-28(42-26)25-7-5-21(30(33,34)35)11-20(25)13-43-16(2)27(46-29(43)45)19-9-22(31(36,37)38)12-23(10-19)32(39,40)41/h4-12,14,16,27H,13H2,1-3H3/t16-,27-/m0/s1
InChIKeyPSYRYNLMTYJRIY-OQRWROFFSA-N
XLogP10.13
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.60
LogP ≤ 510.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[[2-[4-(4-acetyl-2-methylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-3-[[2-[4-(4-acetyl-2-methylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one (CID 25010056) is (4S,5R)-3-[[2-[4-(4-acetyl-2-methylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-3-[[2-[4-(4-acetyl-2-methylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-3-[[2-[4-(4-acetyl-2-methylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one is CC(=O)c1ccc(-c2csc(-c3ccc(C(F)(F)F)cc3CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)n2)c(C)c1.
What is the InChIKey of (4S,5R)-3-[[2-[4-(4-acetyl-2-methylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is PSYRYNLMTYJRIY-OQRWROFFSA-N. The full InChI is InChI=1S/C32H23F9N2O3S/c1-15-8-18(17(3)44)4-6-24(15)26-14-47-28(42-26)25-7-5-21(30(33,34)35)11-20(25)13-43-16(2)27(46-29(43)45)19-9-22(31(36,37)38)12-23(10-19)32(39,40)41/h4-12,14,16,27H,13H2,1-3H3/t16-,27-/m0/s1.
What are the key properties of (4S,5R)-3-[[2-[4-(4-acetyl-2-methylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?
(4S,5R)-3-[[2-[4-(4-acetyl-2-methylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 686.60 g/mol, XLogP of 10.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-[[2-[4-(4-acetyl-2-methylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 25010056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).