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

C14H10F6N2O2 — CID 56960699

IUPAC4-[(5R)-2-oxo-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C(=O)CC[C@@H]2[C@@H](O)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C14H10F6N2O2/c15-13(16,17)9-5-8(2-1-7(9)6-21)22-10(3-4-11(22)23)12(24)14(18,19)20/h1-2,5,10,12,24H,3-4H2/t10-,12-/m1/s1
InChIKeyDCOLZOQRXPGYCC-ZYHUDNBSSA-N
MW352.23 g/mol
LogP3.00
Rot. Bonds2

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

4-[(5R)-2-oxo-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 56960699) has the molecular formula C14H10F6N2O2 and a molecular weight of 352.23 g/mol. Its IUPAC name is 4-[(5R)-2-oxo-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(5R)-2-oxo-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID56960699
Molecular FormulaC14H10F6N2O2
Molecular Weight352.23 g/mol
Exact Mass352.06
IUPAC Name4-[(5R)-2-oxo-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C(=O)CC[C@@H]2[C@@H](O)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C14H10F6N2O2/c15-13(16,17)9-5-8(2-1-7(9)6-21)22-10(3-4-11(22)23)12(24)14(18,19)20/h1-2,5,10,12,24H,3-4H2/t10-,12-/m1/s1
InChIKeyDCOLZOQRXPGYCC-ZYHUDNBSSA-N
XLogP3.00
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(5R)-2-oxo-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(5R)-2-oxo-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 56960699) is 4-[(5R)-2-oxo-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(5R)-2-oxo-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(5R)-2-oxo-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2C(=O)CC[C@@H]2[C@@H](O)C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 4-[(5R)-2-oxo-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is DCOLZOQRXPGYCC-ZYHUDNBSSA-N. The full InChI is InChI=1S/C14H10F6N2O2/c15-13(16,17)9-5-8(2-1-7(9)6-21)22-10(3-4-11(22)23)12(24)14(18,19)20/h1-2,5,10,12,24H,3-4H2/t10-,12-/m1/s1.
What are the key properties of 4-[(5R)-2-oxo-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[(5R)-2-oxo-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 352.23 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R)-2-oxo-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 56960699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).