[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(2R)-2-(4-methylphenyl)pyrrolidin-1-yl]methanone

C21H21FN4O — CID 39976399

IUPAC[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(2R)-2-(4-methylphenyl)pyrrolidin-1-yl]methanone
SMILESCc1ccc([C@H]2CCCN2C(=O)c2nc(C)n(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C21H21FN4O/c1-14-5-7-16(8-6-14)19-4-3-13-25(19)21(27)20-23-15(2)26(24-20)18-11-9-17(22)10-12-18/h5-12,19H,3-4,13H2,1-2H3/t19-/m1/s1
InChIKeyBUXVJOUKKOLEBV-LJQANCHMSA-N
MW364.42 g/mol
LogP4.00
Rot. Bonds3

About [1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(2R)-2-(4-methylphenyl)pyrrolidin-1-yl]methanone

[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(2R)-2-(4-methylphenyl)pyrrolidin-1-yl]methanone (PubChem CID 39976399) has the molecular formula C21H21FN4O and a molecular weight of 364.42 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(2R)-2-(4-methylphenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(2R)-2-(4-methylphenyl)pyrrolidin-1-yl]methanone
PubChem CID39976399
Molecular FormulaC21H21FN4O
Molecular Weight364.42 g/mol
Exact Mass364.17
IUPAC Name[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(2R)-2-(4-methylphenyl)pyrrolidin-1-yl]methanone
SMILESCc1ccc([C@H]2CCCN2C(=O)c2nc(C)n(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C21H21FN4O/c1-14-5-7-16(8-6-14)19-4-3-13-25(19)21(27)20-23-15(2)26(24-20)18-11-9-17(22)10-12-18/h5-12,19H,3-4,13H2,1-2H3/t19-/m1/s1
InChIKeyBUXVJOUKKOLEBV-LJQANCHMSA-N
XLogP4.00
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-fluorophenyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone
CID 55597209
1-[(2R)-1-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperidin-2-yl]ethanone
CID 126827318
[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 9462600
[2-(4-ethylphenyl)piperazin-1-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone;hydrochloride
CID 120741434
[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 92518956
[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone
CID 51246088
(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 32845370
[2-(4-fluorophenyl)pyrrolidin-1-yl]-(5-methyl-1-phenylpyrazol-3-yl)methanone
CID 55758691
[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-[5-methyl-1-(1H-1,2,4-triazol-5-yl)-1,2,4-triazol-3-yl]methanone
CID 124735681
1-[4-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]ethanone
CID 47014485
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone
CID 9490031
[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 39678742

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(2R)-2-(4-methylphenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(2R)-2-(4-methylphenyl)pyrrolidin-1-yl]methanone (CID 39976399) is [1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(2R)-2-(4-methylphenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(2R)-2-(4-methylphenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(2R)-2-(4-methylphenyl)pyrrolidin-1-yl]methanone is Cc1ccc([C@H]2CCCN2C(=O)c2nc(C)n(-c3ccc(F)cc3)n2)cc1.
What is the InChIKey of [1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(2R)-2-(4-methylphenyl)pyrrolidin-1-yl]methanone?
The InChIKey is BUXVJOUKKOLEBV-LJQANCHMSA-N. The full InChI is InChI=1S/C21H21FN4O/c1-14-5-7-16(8-6-14)19-4-3-13-25(19)21(27)20-23-15(2)26(24-20)18-11-9-17(22)10-12-18/h5-12,19H,3-4,13H2,1-2H3/t19-/m1/s1.
What are the key properties of [1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(2R)-2-(4-methylphenyl)pyrrolidin-1-yl]methanone?
[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(2R)-2-(4-methylphenyl)pyrrolidin-1-yl]methanone has a molecular weight of 364.42 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(2R)-2-(4-methylphenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 39976399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).