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

C26H20F9NO3S — CID 11592422

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-methylthiophen-3-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCOc1sc(C)cc1-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/C26H20F9NO3S/c1-12-6-20(22(38-3)40-12)19-5-4-16(24(27,28)29)9-15(19)11-36-13(2)21(39-23(36)37)14-7-17(25(30,31)32)10-18(8-14)26(33,34)35/h4-10,13,21H,11H2,1-3H3/t13-,21-/m0/s1
InChIKeySUKWHROKJXEICY-ZSEKCTLFSA-N
MW597.50 g/mol
LogP8.87
Rot. Bonds5

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

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-methylthiophen-3-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 11592422) has the molecular formula C26H20F9NO3S and a molecular weight of 597.50 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-methylthiophen-3-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-methylthiophen-3-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID11592422
Molecular FormulaC26H20F9NO3S
Molecular Weight597.50 g/mol
Exact Mass597.10
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-methylthiophen-3-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCOc1sc(C)cc1-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/C26H20F9NO3S/c1-12-6-20(22(38-3)40-12)19-5-4-16(24(27,28)29)9-15(19)11-36-13(2)21(39-23(36)37)14-7-17(25(30,31)32)10-18(8-14)26(33,34)35/h4-10,13,21H,11H2,1-3H3/t13-,21-/m0/s1
InChIKeySUKWHROKJXEICY-ZSEKCTLFSA-N
XLogP8.87
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.50
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethylsulfanyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 57392491
(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-thiophen-3-yl-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 71525461
(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(4-methylthiophen-3-yl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 89522402
(4S,5R)-3-[[2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 11505351
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-{[2'-methoxy-5'-(methylthio)-4-(trifluoromethyl)biphenyl-2-yl]methyl}-4-methyl-1,3-oxazolidin-2-one
CID 11520123
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-{[2'-methoxy-5'-(methylsulfinyl)-4-(trifluoromethyl)biphenyl-2-yl]methyl}-4-methyl-1,3-oxazolidin-2-one
CID 11534703
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 11592690
(4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-(3-methylsulfinylphenyl)-1,3-oxazolidin-2-one
CID 11606532
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-{[2'-methoxy-4-(trifluoromethyl)biphenyl-2-yl]methyl}-4-methyl-1,3-oxazolidin-2-one
CID 11699822
(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-methylsulfinylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 59135235
(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-methylsulfanylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 59135242
(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 59135256

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-methylthiophen-3-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-methylthiophen-3-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 11592422) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-methylthiophen-3-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-methylthiophen-3-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-methylthiophen-3-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is COc1sc(C)cc1-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 (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-methylthiophen-3-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is SUKWHROKJXEICY-ZSEKCTLFSA-N. The full InChI is InChI=1S/C26H20F9NO3S/c1-12-6-20(22(38-3)40-12)19-5-4-16(24(27,28)29)9-15(19)11-36-13(2)21(39-23(36)37)14-7-17(25(30,31)32)10-18(8-14)26(33,34)35/h4-10,13,21H,11H2,1-3H3/t13-,21-/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-methylthiophen-3-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-methylthiophen-3-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 597.50 g/mol, XLogP of 8.87, 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]-3-[[2-(2-methoxy-5-methylthiophen-3-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11592422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).