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

C15H11F9N2O — CID 141470172

IUPAC4-[(2R,5S)-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C2C[C@@H]([C@H](O)C(F)(F)F)N[C@H]2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C15H11F9N2O/c16-13(17,18)9-3-6(1-2-7(9)5-25)8-4-10(12(27)15(22,23)24)26-11(8)14(19,20)21/h1-3,8,10-12,26-27H,4H2/t8?,10-,11+,12-/m0/s1
InChIKeyBYOHCQVUTIKHMV-IMHYDFPKSA-N
MW406.25 g/mol
LogP3.88
Rot. Bonds2

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

4-[(2R,5S)-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 141470172) has the molecular formula C15H11F9N2O and a molecular weight of 406.25 g/mol. Its IUPAC name is 4-[(2R,5S)-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(2R,5S)-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID141470172
Molecular FormulaC15H11F9N2O
Molecular Weight406.25 g/mol
Exact Mass406.07
IUPAC Name4-[(2R,5S)-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C2C[C@@H]([C@H](O)C(F)(F)F)N[C@H]2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C15H11F9N2O/c16-13(17,18)9-3-6(1-2-7(9)5-25)8-4-10(12(27)15(22,23)24)26-11(8)14(19,20)21/h1-3,8,10-12,26-27H,4H2/t8?,10-,11+,12-/m0/s1
InChIKeyBYOHCQVUTIKHMV-IMHYDFPKSA-N
XLogP3.88
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.25
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2R,5R)-5-[(4-cyanoanilino)methyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 141470131
5-[[4-[4-cyano-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolidin-2-yl]methoxy]pyridine-2-carbonitrile
CID 141470526
tert-butyl N-[2-[[(2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]ethyl]carbamate
CID 141470504
(2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 141470240
(2S,5R)-N-(3-cyanophenyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 141470511
4-[(2R,5S)-5-[4-(2-cyanoethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 141470215
2-[4-[[4-[4-cyano-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolidin-2-yl]methoxy]phenyl]acetamide
CID 141470325
4-[5-[[4-(2-oxopyrrolidin-3-yl)phenoxy]methyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 141470293
4-[(2R,5S)-5-[(4-cyanophenoxy)methyl]-2-(hydroxymethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 141470436
2,6-bis[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,3a,4,4a,6,7,7a,8,8a-decahydro-s-indacene-1,7,8-tricarbonitrile
CID 175626070
4-[(2-cyclopropyl-2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 79098279
4-(3-chloro-4-cyanophenyl)-N-(4-cyanophenyl)-5-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 141470289

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,5S)-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(2R,5S)-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile (CID 141470172) is 4-[(2R,5S)-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(2R,5S)-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(2R,5S)-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(C2C[C@@H]([C@H](O)C(F)(F)F)N[C@H]2C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 4-[(2R,5S)-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is BYOHCQVUTIKHMV-IMHYDFPKSA-N. The full InChI is InChI=1S/C15H11F9N2O/c16-13(17,18)9-3-6(1-2-7(9)5-25)8-4-10(12(27)15(22,23)24)26-11(8)14(19,20)21/h1-3,8,10-12,26-27H,4H2/t8?,10-,11+,12-/m0/s1.
What are the key properties of 4-[(2R,5S)-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
4-[(2R,5S)-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 406.25 g/mol, XLogP of 3.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,5S)-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 141470172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).