N-benzyl-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide

C21H22FN5O — CID 16675900

IUPACN-benzyl-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide
SMILESO=C(NCc1ccccc1)N1CCCC1c1n[nH]c(Cc2ccc(F)cc2)n1
InChIInChI=1S/C21H22FN5O/c22-17-10-8-15(9-11-17)13-19-24-20(26-25-19)18-7-4-12-27(18)21(28)23-14-16-5-2-1-3-6-16/h1-3,5-6,8-11,18H,4,7,12-14H2,(H,23,28)(H,24,25,26)
InChIKeyFDAGGJSHLGXSJH-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.58
Rot. Bonds5

About N-benzyl-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide

N-benzyl-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide (PubChem CID 16675900) has the molecular formula C21H22FN5O and a molecular weight of 379.44 g/mol. Its IUPAC name is N-benzyl-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide
PubChem CID16675900
Molecular FormulaC21H22FN5O
Molecular Weight379.44 g/mol
Exact Mass379.18
IUPAC NameN-benzyl-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide
SMILESO=C(NCc1ccccc1)N1CCCC1c1n[nH]c(Cc2ccc(F)cc2)n1
InChIInChI=1S/C21H22FN5O/c22-17-10-8-15(9-11-17)13-19-24-20(26-25-19)18-7-4-12-27(18)21(28)23-14-16-5-2-1-3-6-16/h1-3,5-6,8-11,18H,4,7,12-14H2,(H,23,28)(H,24,25,26)
InChIKeyFDAGGJSHLGXSJH-UHFFFAOYSA-N
XLogP3.58
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-N-[(4-fluorophenyl)methyl]pyrrolidine-1-carboxamide
CID 91653832
1-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(N-methylanilino)butan-1-one
CID 125019771
[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-[4-(pyridin-4-ylmethylamino)phenyl]methanone
CID 129458526
[(2S)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-[4-(pyridin-4-ylmethylamino)phenyl]methanone
CID 129458527
(2S)-1-N-benzyl-2-N-[(4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 1468512
(2S)-N-[(4-fluorophenyl)methyl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide
CID 95057690
4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[(2S)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]butan-1-one
CID 124952134
N-benzyl-2-[5-(4-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
CID 46107540
[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-[4-(morpholin-4-ylmethyl)phenyl]methanone
CID 129458388
1-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]butane-1,4-dione
CID 110152885
N-[(4-fluorophenyl)methyl]-2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 146085152
N-benzyl-2-(1H-pyrrol-2-yl)pyrrolidine-1-carboxamide
CID 47256655

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide?
The IUPAC name of N-benzyl-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide (CID 16675900) is N-benzyl-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-benzyl-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-benzyl-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide is O=C(NCc1ccccc1)N1CCCC1c1n[nH]c(Cc2ccc(F)cc2)n1.
What is the InChIKey of N-benzyl-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide?
The InChIKey is FDAGGJSHLGXSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O/c22-17-10-8-15(9-11-17)13-19-24-20(26-25-19)18-7-4-12-27(18)21(28)23-14-16-5-2-1-3-6-16/h1-3,5-6,8-11,18H,4,7,12-14H2,(H,23,28)(H,24,25,26).
What are the key properties of N-benzyl-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide?
N-benzyl-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide has a molecular weight of 379.44 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 16675900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).