N-[[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1-methylpyrrolidine-2-carboxamide

C16H20FN5O — CID 167802487

IUPACN-[[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1-methylpyrrolidine-2-carboxamide
SMILESCN1CCCC1C(=O)NCc1ncn(Cc2cccc(F)c2)n1
InChIInChI=1S/C16H20FN5O/c1-21-7-3-6-14(21)16(23)18-9-15-19-11-22(20-15)10-12-4-2-5-13(17)8-12/h2,4-5,8,11,14H,3,6-7,9-10H2,1H3,(H,18,23)
InChIKeyFWISZYLMYABRBB-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.18
Rot. Bonds5

About N-[[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1-methylpyrrolidine-2-carboxamide

N-[[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1-methylpyrrolidine-2-carboxamide (PubChem CID 167802487) has the molecular formula C16H20FN5O and a molecular weight of 317.37 g/mol. Its IUPAC name is N-[[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1-methylpyrrolidine-2-carboxamide
PubChem CID167802487
Molecular FormulaC16H20FN5O
Molecular Weight317.37 g/mol
Exact Mass317.17
IUPAC NameN-[[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1-methylpyrrolidine-2-carboxamide
SMILESCN1CCCC1C(=O)NCc1ncn(Cc2cccc(F)c2)n1
InChIInChI=1S/C16H20FN5O/c1-21-7-3-6-14(21)16(23)18-9-15-19-11-22(20-15)10-12-4-2-5-13(17)8-12/h2,4-5,8,11,14H,3,6-7,9-10H2,1H3,(H,18,23)
InChIKeyFWISZYLMYABRBB-UHFFFAOYSA-N
XLogP1.18
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-1-methylpyrrolidine-2-carboxamide
CID 152504880
1-methyl-N-[(3-phenylphenyl)methyl]pyrrolidine-2-carboxamide
CID 146358334
N-[(3-fluorophenyl)methyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170578293
N-[(3,4-difluorophenyl)methyl]-1-methylazepane-2-carboxamide
CID 72877122
(2S)-N-[(4-bromophenyl)methyl]-1-methylpyrrolidine-2-carboxamide
CID 146358139
N-[[3-amino-5-(3-fluorophenyl)-6-(3-methylimidazo[1,2-a]pyridin-6-yl)pyrazin-2-yl]methyl]-1-methylpyrrolidine-2-carboxamide
CID 155209393
1-(3-fluorobenzoyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 46757142
(2S)-1-methyl-N-[3-(3-methylphenyl)propyl]pyrrolidine-2-carboxamide
CID 131942484
1-[(3-fluorophenyl)methyl]-N-pyrimidin-2-ylpiperidine-4-carboxamide
CID 75479400
1-methyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]azepane-2-carboxamide
CID 131900931
(2S)-N-[[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]phenyl]methyl]-1-methylpyrrolidine-2-carboxamide
CID 129157377
(3S)-1-[(3-fluorophenyl)methyl]-N-propylpiperidine-3-carboxamide
CID 95138806

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1-methylpyrrolidine-2-carboxamide?
The IUPAC name of N-[[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1-methylpyrrolidine-2-carboxamide (CID 167802487) is N-[[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1-methylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1-methylpyrrolidine-2-carboxamide is CN1CCCC1C(=O)NCc1ncn(Cc2cccc(F)c2)n1.
What is the InChIKey of N-[[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1-methylpyrrolidine-2-carboxamide?
The InChIKey is FWISZYLMYABRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN5O/c1-21-7-3-6-14(21)16(23)18-9-15-19-11-22(20-15)10-12-4-2-5-13(17)8-12/h2,4-5,8,11,14H,3,6-7,9-10H2,1H3,(H,18,23).
What are the key properties of N-[[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1-methylpyrrolidine-2-carboxamide?
N-[[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1-methylpyrrolidine-2-carboxamide has a molecular weight of 317.37 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 167802487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).