4-[(2R,5R)-5-[(4-cyanoanilino)methyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile

C21H16F6N4 — CID 141470131

IUPAC4-[(2R,5R)-5-[(4-cyanoanilino)methyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NC[C@H]2CC(c3ccc(C#N)c(C(F)(F)F)c3)[C@H](C(F)(F)F)N2)cc1
InChIInChI=1S/C21H16F6N4/c22-20(23,24)18-7-13(3-4-14(18)10-29)17-8-16(31-19(17)21(25,26)27)11-30-15-5-1-12(9-28)2-6-15/h1-7,16-17,19,30-31H,8,11H2/t16-,17?,19-/m1/s1
InChIKeyREWUSZJGQWMCCW-IRQCGSAXSA-N
MW438.38 g/mol
LogP4.94
Rot. Bonds4

About 4-[(2R,5R)-5-[(4-cyanoanilino)methyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile

4-[(2R,5R)-5-[(4-cyanoanilino)methyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 141470131) has the molecular formula C21H16F6N4 and a molecular weight of 438.38 g/mol. Its IUPAC name is 4-[(2R,5R)-5-[(4-cyanoanilino)methyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(2R,5R)-5-[(4-cyanoanilino)methyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID141470131
Molecular FormulaC21H16F6N4
Molecular Weight438.38 g/mol
Exact Mass438.13
IUPAC Name4-[(2R,5R)-5-[(4-cyanoanilino)methyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NC[C@H]2CC(c3ccc(C#N)c(C(F)(F)F)c3)[C@H](C(F)(F)F)N2)cc1
InChIInChI=1S/C21H16F6N4/c22-20(23,24)18-7-13(3-4-14(18)10-29)17-8-16(31-19(17)21(25,26)27)11-30-15-5-1-12(9-28)2-6-15/h1-7,16-17,19,30-31H,8,11H2/t16-,17?,19-/m1/s1
InChIKeyREWUSZJGQWMCCW-IRQCGSAXSA-N
XLogP4.94
TPSA71.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.38
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-N-(3-cyanophenyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 141470511
5-[[4-[4-cyano-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolidin-2-yl]methoxy]pyridine-2-carbonitrile
CID 141470526
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
(2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 141470240
4-[(2R,5S)-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 141470172
2-[4-[[4-[4-cyano-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolidin-2-yl]methoxy]phenyl]acetamide
CID 141470325
4-(3-chloro-4-cyanophenyl)-N-(4-cyanophenyl)-5-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 141470289
tert-butyl N-[2-[[(2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]ethyl]carbamate
CID 141470504
4-(cyclopropylmethylamino)-2-(trifluoromethyl)benzonitrile
CID 11481851
4-[(2R,5S)-5-[4-(2-cyanoethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 141470215
4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
CID 65483961

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,5R)-5-[(4-cyanoanilino)methyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(2R,5R)-5-[(4-cyanoanilino)methyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile (CID 141470131) is 4-[(2R,5R)-5-[(4-cyanoanilino)methyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(2R,5R)-5-[(4-cyanoanilino)methyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(2R,5R)-5-[(4-cyanoanilino)methyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(NC[C@H]2CC(c3ccc(C#N)c(C(F)(F)F)c3)[C@H](C(F)(F)F)N2)cc1.
What is the InChIKey of 4-[(2R,5R)-5-[(4-cyanoanilino)methyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is REWUSZJGQWMCCW-IRQCGSAXSA-N. The full InChI is InChI=1S/C21H16F6N4/c22-20(23,24)18-7-13(3-4-14(18)10-29)17-8-16(31-19(17)21(25,26)27)11-30-15-5-1-12(9-28)2-6-15/h1-7,16-17,19,30-31H,8,11H2/t16-,17?,19-/m1/s1.
What are the key properties of 4-[(2R,5R)-5-[(4-cyanoanilino)methyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
4-[(2R,5R)-5-[(4-cyanoanilino)methyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 438.38 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,5R)-5-[(4-cyanoanilino)methyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 141470131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).