3-methyl-4-[(5S)-2-oxo-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C15H12F6N2O2 — CID 56960701

IUPAC3-methyl-4-[(5S)-2-oxo-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCc1c(N2C(=O)CC[C@H]2[C@@H](O)C(F)(F)F)ccc(C#N)c1C(F)(F)F
InChIInChI=1S/C15H12F6N2O2/c1-7-9(3-2-8(6-22)12(7)14(16,17)18)23-10(4-5-11(23)24)13(25)15(19,20)21/h2-3,10,13,25H,4-5H2,1H3/t10-,13+/m0/s1
InChIKeyGLGCTWNFYQFEIR-GXFFZTMASA-N
MW366.26 g/mol
LogP3.30
Rot. Bonds2

About 3-methyl-4-[(5S)-2-oxo-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile

3-methyl-4-[(5S)-2-oxo-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 56960701) has the molecular formula C15H12F6N2O2 and a molecular weight of 366.26 g/mol. Its IUPAC name is 3-methyl-4-[(5S)-2-oxo-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[(5S)-2-oxo-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID56960701
Molecular FormulaC15H12F6N2O2
Molecular Weight366.26 g/mol
Exact Mass366.08
IUPAC Name3-methyl-4-[(5S)-2-oxo-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCc1c(N2C(=O)CC[C@H]2[C@@H](O)C(F)(F)F)ccc(C#N)c1C(F)(F)F
InChIInChI=1S/C15H12F6N2O2/c1-7-9(3-2-8(6-22)12(7)14(16,17)18)23-10(4-5-11(23)24)13(25)15(19,20)21/h2-3,10,13,25H,4-5H2,1H3/t10-,13+/m0/s1
InChIKeyGLGCTWNFYQFEIR-GXFFZTMASA-N
XLogP3.30
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(5S)-2-oxo-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-methyl-4-[(5S)-2-oxo-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 56960701) is 3-methyl-4-[(5S)-2-oxo-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-methyl-4-[(5S)-2-oxo-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-methyl-4-[(5S)-2-oxo-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile is Cc1c(N2C(=O)CC[C@H]2[C@@H](O)C(F)(F)F)ccc(C#N)c1C(F)(F)F.
What is the InChIKey of 3-methyl-4-[(5S)-2-oxo-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is GLGCTWNFYQFEIR-GXFFZTMASA-N. The full InChI is InChI=1S/C15H12F6N2O2/c1-7-9(3-2-8(6-22)12(7)14(16,17)18)23-10(4-5-11(23)24)13(25)15(19,20)21/h2-3,10,13,25H,4-5H2,1H3/t10-,13+/m0/s1.
What are the key properties of 3-methyl-4-[(5S)-2-oxo-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
3-methyl-4-[(5S)-2-oxo-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 366.26 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(5S)-2-oxo-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 56960701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).