(2S)-1-[(5-cyano-2-fluorophenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

C15H15F4N3O — CID 94589040

IUPAC(2S)-1-[(5-cyano-2-fluorophenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESN#Cc1ccc(F)c(CN2CCC[C@H]2C(=O)NCC(F)(F)F)c1
InChIInChI=1S/C15H15F4N3O/c16-12-4-3-10(7-20)6-11(12)8-22-5-1-2-13(22)14(23)21-9-15(17,18)19/h3-4,6,13H,1-2,5,8-9H2,(H,21,23)/t13-/m0/s1
InChIKeySCVWIAIGKCKKKR-ZDUSSCGKSA-N
MW329.30 g/mol
LogP2.34
Rot. Bonds4

About (2S)-1-[(5-cyano-2-fluorophenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

(2S)-1-[(5-cyano-2-fluorophenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 94589040) has the molecular formula C15H15F4N3O and a molecular weight of 329.30 g/mol. Its IUPAC name is (2S)-1-[(5-cyano-2-fluorophenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(5-cyano-2-fluorophenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID94589040
Molecular FormulaC15H15F4N3O
Molecular Weight329.30 g/mol
Exact Mass329.12
IUPAC Name(2S)-1-[(5-cyano-2-fluorophenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESN#Cc1ccc(F)c(CN2CCC[C@H]2C(=O)NCC(F)(F)F)c1
InChIInChI=1S/C15H15F4N3O/c16-12-4-3-10(7-20)6-11(12)8-22-5-1-2-13(22)14(23)21-9-15(17,18)19/h3-4,6,13H,1-2,5,8-9H2,(H,21,23)/t13-/m0/s1
InChIKeySCVWIAIGKCKKKR-ZDUSSCGKSA-N
XLogP2.34
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-[[2-(2-oxopropyl)piperidin-1-yl]methyl]benzonitrile
CID 79539115
3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-fluorobenzonitrile
CID 102726395
3-[(2,3-dimethylpiperidin-1-yl)methyl]-4-fluorobenzonitrile
CID 55040035
4-[(2-acetylpiperidin-1-yl)methyl]-3-fluorobenzonitrile
CID 55259106
4-fluoro-3-[[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile
CID 100704961
methyl 4-[(5-cyano-2-fluorophenyl)methyl]morpholine-3-carboxylate
CID 115670726
4-fluoro-3-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 95326235
5-[(2R)-1-[(5-cyano-2-fluorophenyl)methyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide
CID 129343897
4-fluoro-3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]benzonitrile
CID 36800430
3-[[2-(1-aminoethyl)piperidin-1-yl]methyl]-4-fluorobenzonitrile
CID 63256041
4-fluoro-3-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 86953348
1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carbothioamide
CID 103046598

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(5-cyano-2-fluorophenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(5-cyano-2-fluorophenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 94589040) is (2S)-1-[(5-cyano-2-fluorophenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(5-cyano-2-fluorophenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(5-cyano-2-fluorophenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is N#Cc1ccc(F)c(CN2CCC[C@H]2C(=O)NCC(F)(F)F)c1.
What is the InChIKey of (2S)-1-[(5-cyano-2-fluorophenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is SCVWIAIGKCKKKR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H15F4N3O/c16-12-4-3-10(7-20)6-11(12)8-22-5-1-2-13(22)14(23)21-9-15(17,18)19/h3-4,6,13H,1-2,5,8-9H2,(H,21,23)/t13-/m0/s1.
What are the key properties of (2S)-1-[(5-cyano-2-fluorophenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
(2S)-1-[(5-cyano-2-fluorophenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 329.30 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(5-cyano-2-fluorophenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 94589040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).