(3R)-1-[4-cyano-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

C13H12F3N3O — CID 96506055

IUPAC(3R)-1-[4-cyano-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESN#Cc1ccc(N2CC[C@@H](C(N)=O)C2)c(C(F)(F)F)c1
InChIInChI=1S/C13H12F3N3O/c14-13(15,16)10-5-8(6-17)1-2-11(10)19-4-3-9(7-19)12(18)20/h1-2,5,9H,3-4,7H2,(H2,18,20)/t9-/m1/s1
InChIKeySKACUFQKPLELKE-SECBINFHSA-N
MW283.25 g/mol
LogP1.89
Rot. Bonds2

About (3R)-1-[4-cyano-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

(3R)-1-[4-cyano-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 96506055) has the molecular formula C13H12F3N3O and a molecular weight of 283.25 g/mol. Its IUPAC name is (3R)-1-[4-cyano-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[4-cyano-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID96506055
Molecular FormulaC13H12F3N3O
Molecular Weight283.25 g/mol
Exact Mass283.09
IUPAC Name(3R)-1-[4-cyano-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESN#Cc1ccc(N2CC[C@@H](C(N)=O)C2)c(C(F)(F)F)c1
InChIInChI=1S/C13H12F3N3O/c14-13(15,16)10-5-8(6-17)1-2-11(10)19-4-3-9(7-19)12(18)20/h1-2,5,9H,3-4,7H2,(H2,18,20)/t9-/m1/s1
InChIKeySKACUFQKPLELKE-SECBINFHSA-N
XLogP1.89
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[4-cyano-2-(trifluoromethyl)phenyl]piperidin-3-yl]acetamide
CID 71862458
N-[1-[4-cyano-2-(trifluoromethyl)phenyl]piperidin-3-yl]-2-methylpropanamide
CID 133354616
1-(2-amino-5-cyanophenyl)piperidine-3-carboxamide
CID 104711327
4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 133317776
(3S)-1-(4-cyano-2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 94917986
3-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]-4-(trifluoromethyl)benzonitrile
CID 129446262
4-[4-(5-aminotetrazol-1-yl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 166301502
4-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 97318501
4-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 133448637
1-(5-acetyl-2-cyanophenyl)pyrrolidine-3-carboxamide
CID 133443287
4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)benzonitrile
CID 139600931
methyl 2-[4-cyano-2-(trifluoromethyl)phenyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 133450125

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-cyano-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-[4-cyano-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 96506055) is (3R)-1-[4-cyano-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[4-cyano-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-[4-cyano-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is N#Cc1ccc(N2CC[C@@H](C(N)=O)C2)c(C(F)(F)F)c1.
What is the InChIKey of (3R)-1-[4-cyano-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is SKACUFQKPLELKE-SECBINFHSA-N. The full InChI is InChI=1S/C13H12F3N3O/c14-13(15,16)10-5-8(6-17)1-2-11(10)19-4-3-9(7-19)12(18)20/h1-2,5,9H,3-4,7H2,(H2,18,20)/t9-/m1/s1.
What are the key properties of (3R)-1-[4-cyano-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
(3R)-1-[4-cyano-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 283.25 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-cyano-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 96506055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).