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

C26H21F9N2O3S — CID 11621422

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESC[C@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1Cc1cc(C(F)(F)F)ccc1-c1nc(C(C)(C)O)cs1
InChIInChI=1S/C26H21F9N2O3S/c1-12-20(13-6-16(25(30,31)32)9-17(7-13)26(33,34)35)40-22(38)37(12)10-14-8-15(24(27,28)29)4-5-18(14)21-36-19(11-41-21)23(2,3)39/h4-9,11-12,20,39H,10H2,1-3H3/t12-,20-/m0/s1
InChIKeyBVESEVHFWCMTOF-YUNKPMOVSA-N
MW612.51 g/mol
LogP8.18
Rot. Bonds5

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

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 11621422) has the molecular formula C26H21F9N2O3S and a molecular weight of 612.51 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-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-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID11621422
Molecular FormulaC26H21F9N2O3S
Molecular Weight612.51 g/mol
Exact Mass612.11
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESC[C@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1Cc1cc(C(F)(F)F)ccc1-c1nc(C(C)(C)O)cs1
InChIInChI=1S/C26H21F9N2O3S/c1-12-20(13-6-16(25(30,31)32)9-17(7-13)26(33,34)35)40-22(38)37(12)10-14-8-15(24(27,28)29)4-5-18(14)21-36-19(11-41-21)23(2,3)39/h4-9,11-12,20,39H,10H2,1-3H3/t12-,20-/m0/s1
InChIKeyBVESEVHFWCMTOF-YUNKPMOVSA-N
XLogP8.18
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.51
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-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-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 11621422) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-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-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-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-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is C[C@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1Cc1cc(C(F)(F)F)ccc1-c1nc(C(C)(C)O)cs1.
What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is BVESEVHFWCMTOF-YUNKPMOVSA-N. The full InChI is InChI=1S/C26H21F9N2O3S/c1-12-20(13-6-16(25(30,31)32)9-17(7-13)26(33,34)35)40-22(38)37(12)10-14-8-15(24(27,28)29)4-5-18(14)21-36-19(11-41-21)23(2,3)39/h4-9,11-12,20,39H,10H2,1-3H3/t12-,20-/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 612.51 g/mol, XLogP of 8.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11621422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).