1-[(3-fluorophenyl)methyl]-N-[[(3S,4S)-1-methyl-4-phenylpyrrolidin-3-yl]methyl]triazole-4-carboxamide

C22H24FN5O — CID 164643101

IUPAC1-[(3-fluorophenyl)methyl]-N-[[(3S,4S)-1-methyl-4-phenylpyrrolidin-3-yl]methyl]triazole-4-carboxamide
SMILESCN1C[C@H](CNC(=O)c2cn(Cc3cccc(F)c3)nn2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C22H24FN5O/c1-27-13-18(20(14-27)17-7-3-2-4-8-17)11-24-22(29)21-15-28(26-25-21)12-16-6-5-9-19(23)10-16/h2-10,15,18,20H,11-14H2,1H3,(H,24,29)/t18-,20+/m0/s1
InChIKeyFZUFVACGSWLROA-AZUAARDMSA-N
MW393.47 g/mol
LogP2.54
Rot. Bonds6

About 1-[(3-fluorophenyl)methyl]-N-[[(3S,4S)-1-methyl-4-phenylpyrrolidin-3-yl]methyl]triazole-4-carboxamide

1-[(3-fluorophenyl)methyl]-N-[[(3S,4S)-1-methyl-4-phenylpyrrolidin-3-yl]methyl]triazole-4-carboxamide (PubChem CID 164643101) has the molecular formula C22H24FN5O and a molecular weight of 393.47 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-N-[[(3S,4S)-1-methyl-4-phenylpyrrolidin-3-yl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-N-[[(3S,4S)-1-methyl-4-phenylpyrrolidin-3-yl]methyl]triazole-4-carboxamide
PubChem CID164643101
Molecular FormulaC22H24FN5O
Molecular Weight393.47 g/mol
Exact Mass393.20
IUPAC Name1-[(3-fluorophenyl)methyl]-N-[[(3S,4S)-1-methyl-4-phenylpyrrolidin-3-yl]methyl]triazole-4-carboxamide
SMILESCN1C[C@H](CNC(=O)c2cn(Cc3cccc(F)c3)nn2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C22H24FN5O/c1-27-13-18(20(14-27)17-7-3-2-4-8-17)11-24-22(29)21-15-28(26-25-21)12-16-6-5-9-19(23)10-16/h2-10,15,18,20H,11-14H2,1H3,(H,24,29)/t18-,20+/m0/s1
InChIKeyFZUFVACGSWLROA-AZUAARDMSA-N
XLogP2.54
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-fluorophenyl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]triazole-4-carboxamide;hydrochloride
CID 120944677
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-[(3-fluorophenyl)methyl]triazol-4-yl]methanone;hydrochloride
CID 120745092
N-[2-(ethylamino)ethyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride
CID 119506466
N-(3-aminopropyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride
CID 119406415
2-[4-[(3-fluorophenyl)methylcarbamoyl]triazol-1-yl]acetic acid
CID 66288334
1-[(3-fluorophenyl)methyl]-N-(3-piperazin-1-ylpropyl)triazole-4-carboxamide
CID 119392183
(2S)-2-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]hexanoic acid
CID 120615410
N-[2-(aminomethyl)cyclohexyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride
CID 119610471
2-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]-2-methylcyclohexane-1-carboxylic acid
CID 120545226
1-[(3-fluorophenyl)methyl]-N-(2-methylpiperidin-4-yl)triazole-4-carboxamide;hydrochloride
CID 120601585
1-[(3-fluorophenyl)methyl]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]triazole-4-carboxamide
CID 75468783
N-ethyl-1-[(3-fluorophenyl)methyl]-N-(2-hydroxyethyl)triazole-4-carboxamide
CID 109468181

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-N-[[(3S,4S)-1-methyl-4-phenylpyrrolidin-3-yl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-N-[[(3S,4S)-1-methyl-4-phenylpyrrolidin-3-yl]methyl]triazole-4-carboxamide (CID 164643101) is 1-[(3-fluorophenyl)methyl]-N-[[(3S,4S)-1-methyl-4-phenylpyrrolidin-3-yl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-N-[[(3S,4S)-1-methyl-4-phenylpyrrolidin-3-yl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-N-[[(3S,4S)-1-methyl-4-phenylpyrrolidin-3-yl]methyl]triazole-4-carboxamide is CN1C[C@H](CNC(=O)c2cn(Cc3cccc(F)c3)nn2)[C@@H](c2ccccc2)C1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-N-[[(3S,4S)-1-methyl-4-phenylpyrrolidin-3-yl]methyl]triazole-4-carboxamide?
The InChIKey is FZUFVACGSWLROA-AZUAARDMSA-N. The full InChI is InChI=1S/C22H24FN5O/c1-27-13-18(20(14-27)17-7-3-2-4-8-17)11-24-22(29)21-15-28(26-25-21)12-16-6-5-9-19(23)10-16/h2-10,15,18,20H,11-14H2,1H3,(H,24,29)/t18-,20+/m0/s1.
What are the key properties of 1-[(3-fluorophenyl)methyl]-N-[[(3S,4S)-1-methyl-4-phenylpyrrolidin-3-yl]methyl]triazole-4-carboxamide?
1-[(3-fluorophenyl)methyl]-N-[[(3S,4S)-1-methyl-4-phenylpyrrolidin-3-yl]methyl]triazole-4-carboxamide has a molecular weight of 393.47 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-N-[[(3S,4S)-1-methyl-4-phenylpyrrolidin-3-yl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 164643101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).