(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(6-prop-1-en-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one

C28H21F9N2O2 — CID 11721263

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(6-prop-1-en-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one
SMILESC=C(C)c1cccc(-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/C28H21F9N2O2/c1-14(2)22-5-4-6-23(38-22)21-8-7-18(26(29,30)31)11-17(21)13-39-15(3)24(41-25(39)40)16-9-19(27(32,33)34)12-20(10-16)28(35,36)37/h4-12,15,24H,1,13H2,2-3H3/t15-,24-/m0/s1
InChIKeyKNTGWRFZBSYZMJ-OWJWWREXSA-N
MW588.47 g/mol
LogP8.92
Rot. Bonds5

About (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(6-prop-1-en-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(6-prop-1-en-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one (PubChem CID 11721263) has the molecular formula C28H21F9N2O2 and a molecular weight of 588.47 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(6-prop-1-en-2-yl-2-pyridinyl)-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-(6-prop-1-en-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one
PubChem CID11721263
Molecular FormulaC28H21F9N2O2
Molecular Weight588.47 g/mol
Exact Mass588.15
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(6-prop-1-en-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one
SMILESC=C(C)c1cccc(-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/C28H21F9N2O2/c1-14(2)22-5-4-6-23(38-22)21-8-7-18(26(29,30)31)11-17(21)13-39-15(3)24(41-25(39)40)16-9-19(27(32,33)34)12-20(10-16)28(35,36)37/h4-12,15,24H,1,13H2,2-3H3/t15-,24-/m0/s1
InChIKeyKNTGWRFZBSYZMJ-OWJWWREXSA-N
XLogP8.92
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.47
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(6-prop-1-en-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(1S,2R)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-1-(4-fluorophenyl)-7-(2-methylpyridin-4-yl)-2,3,8,8a-tetrahydroindolizin-5(1H)-one
CID 46884468
(4R,5R)-5-phenyl-4-[6-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazolidin-2-one
CID 69094308
(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(2-methoxypyridin-3-yl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 89522333
US11141410, Example 31
CID 129273448
US11141410, Example 74
CID 129273659
US11141410, Example 75
CID 129273661
US11141410, Example 41
CID 129273628
1-[2-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]-2,5-dimethylpyrrole
CID 9889496
2,6-bis((R)-4-(4-(trifluoromethyl)phenyl)-4,5-dihydrooxazol-2-yl)pyridine
CID 165437848
2,6-bis((R)-4-(3,5-bis(trifluoromethyl)phenyl)-4,5-dihydrooxazol-2-yl)pyridine
CID 165437849
2,6-bis((R)-4-(2-(trifluoromethyl)phenyl)-4,5-dihydrooxazol-2-yl)pyridine
CID 165437850
Melfoquine, N,O-diacetyl-
CID 558472

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(6-prop-1-en-2-yl-2-pyridinyl)-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-(6-prop-1-en-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one (CID 11721263) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(6-prop-1-en-2-yl-2-pyridinyl)-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-(6-prop-1-en-2-yl-2-pyridinyl)-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-(6-prop-1-en-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one is C=C(C)c1cccc(-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-(6-prop-1-en-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one?
The InChIKey is KNTGWRFZBSYZMJ-OWJWWREXSA-N. The full InChI is InChI=1S/C28H21F9N2O2/c1-14(2)22-5-4-6-23(38-22)21-8-7-18(26(29,30)31)11-17(21)13-39-15(3)24(41-25(39)40)16-9-19(27(32,33)34)12-20(10-16)28(35,36)37/h4-12,15,24H,1,13H2,2-3H3/t15-,24-/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(6-prop-1-en-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(6-prop-1-en-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one has a molecular weight of 588.47 g/mol, XLogP of 8.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(6-prop-1-en-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 11721263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).