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

C26H19F9N2O2S — CID 11714107

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(4-prop-1-en-2-yl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one
SMILESC=C(C)c1csc(-c2ccc(C(F)(F)F)cc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)n1
InChIInChI=1S/C26H19F9N2O2S/c1-12(2)20-11-40-22(36-20)19-5-4-16(24(27,28)29)8-15(19)10-37-13(3)21(39-23(37)38)14-6-17(25(30,31)32)9-18(7-14)26(33,34)35/h4-9,11,13,21H,1,10H2,2-3H3/t13-,21-/m0/s1
InChIKeyQYQCUNTYFIHVFP-ZSEKCTLFSA-N
MW594.50 g/mol
LogP8.98
Rot. Bonds5

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

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(4-prop-1-en-2-yl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one (PubChem CID 11714107) has the molecular formula C26H19F9N2O2S and a molecular weight of 594.50 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(4-prop-1-en-2-yl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(4-prop-1-en-2-yl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one
PubChem CID11714107
Molecular FormulaC26H19F9N2O2S
Molecular Weight594.50 g/mol
Exact Mass594.10
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(4-prop-1-en-2-yl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one
SMILESC=C(C)c1csc(-c2ccc(C(F)(F)F)cc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)n1
InChIInChI=1S/C26H19F9N2O2S/c1-12(2)20-11-40-22(36-20)19-5-4-16(24(27,28)29)8-15(19)10-37-13(3)21(39-23(37)38)14-6-17(25(30,31)32)9-18(7-14)26(33,34)35/h4-9,11,13,21H,1,10H2,2-3H3/t13-,21-/m0/s1
InChIKeyQYQCUNTYFIHVFP-ZSEKCTLFSA-N
XLogP8.98
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.50
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(4-prop-1-en-2-yl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

2-[[3-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-4-methyl-1,3-thiazole
CID 44211408
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)benzyl]-4-methyl-1,3-oxazolidin-2-one
CID 11497948
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-isopropenyl-1,3-thiazol-4-yl)-5-(trifluoromethyl)benzyl]-4-methyl-1,3-oxazolidin-2-one
CID 11505288
2-[2-({(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl}methyl)-4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde
CID 11512623
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[4-(1-methoxyethyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 11578081
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[4-(1-hydroxy-1-methylethyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)benzyl]-4-methyl-1,3-oxazolidin-2-one
CID 11621422
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[4-(1-hydroxyethyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)benzyl]-4-methyl-1,3-oxazolidin-2-one
CID 11635729
(4S,5R)-3-[2-(4-acetyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)benzyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 11664349
(4s,5s)-3-{[4'-Fluoro-5'-isopropyl-2'-methoxy-4-(trifluoromethyl)biphenyl-2-yl]methyl}-4-methyl-5-(4-methyl-1,3-thiazol-2-yl)-1,3-oxazolidin-2-one
CID 11678057
(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
methyl 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-methylbenzoate
CID 25010233
2-[[(2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-4-methyl-1,3-thiazole
CID 54255391

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(4-prop-1-en-2-yl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(4-prop-1-en-2-yl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one (CID 11714107) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(4-prop-1-en-2-yl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(4-prop-1-en-2-yl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(4-prop-1-en-2-yl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one is C=C(C)c1csc(-c2ccc(C(F)(F)F)cc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)n1.
What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(4-prop-1-en-2-yl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one?
The InChIKey is QYQCUNTYFIHVFP-ZSEKCTLFSA-N. The full InChI is InChI=1S/C26H19F9N2O2S/c1-12(2)20-11-40-22(36-20)19-5-4-16(24(27,28)29)8-15(19)10-37-13(3)21(39-23(37)38)14-6-17(25(30,31)32)9-18(7-14)26(33,34)35/h4-9,11,13,21H,1,10H2,2-3H3/t13-,21-/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(4-prop-1-en-2-yl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(4-prop-1-en-2-yl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one has a molecular weight of 594.50 g/mol, XLogP of 8.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(4-prop-1-en-2-yl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 11714107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).