2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)benzonitrile

C21H13F9N2O2 — CID 86628751

IUPAC2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)benzonitrile
SMILESC[C@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1Cc1cc(C(F)(F)F)ccc1C#N
InChIInChI=1S/C21H13F9N2O2/c1-10-17(12-4-15(20(25,26)27)7-16(5-12)21(28,29)30)34-18(33)32(10)9-13-6-14(19(22,23)24)3-2-11(13)8-31/h2-7,10,17H,9H2,1H3/t10-,17-/m0/s1
InChIKeyAKHTTXYRNZTYHZ-BTDLBPIBSA-N
MW496.33 g/mol
LogP6.70
Rot. Bonds3

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

2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)benzonitrile (PubChem CID 86628751) has the molecular formula C21H13F9N2O2 and a molecular weight of 496.33 g/mol. Its IUPAC name is 2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)benzonitrile
PubChem CID86628751
Molecular FormulaC21H13F9N2O2
Molecular Weight496.33 g/mol
Exact Mass496.08
IUPAC Name2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)benzonitrile
SMILESC[C@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1Cc1cc(C(F)(F)F)ccc1C#N
InChIInChI=1S/C21H13F9N2O2/c1-10-17(12-4-15(20(25,26)27)7-16(5-12)21(28,29)30)34-18(33)32(10)9-13-6-14(19(22,23)24)3-2-11(13)8-31/h2-7,10,17H,9H2,1H3/t10-,17-/m0/s1
InChIKeyAKHTTXYRNZTYHZ-BTDLBPIBSA-N
XLogP6.70
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.33
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)benzonitrile (CID 86628751) is 2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)benzonitrile 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)ccc1C#N.
What is the InChIKey of 2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)benzonitrile?
The InChIKey is AKHTTXYRNZTYHZ-BTDLBPIBSA-N. The full InChI is InChI=1S/C21H13F9N2O2/c1-10-17(12-4-15(20(25,26)27)7-16(5-12)21(28,29)30)34-18(33)32(10)9-13-6-14(19(22,23)24)3-2-11(13)8-31/h2-7,10,17H,9H2,1H3/t10-,17-/m0/s1.
What are the key properties of 2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)benzonitrile?
2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)benzonitrile has a molecular weight of 496.33 g/mol, XLogP of 6.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 86628751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).