1-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

C18H23FN4O — CID 166616138

IUPAC1-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESCc1cc(CC2CCN(C(=O)CCCn3cncn3)C2)ccc1F
InChIInChI=1S/C18H23FN4O/c1-14-9-15(4-5-17(14)19)10-16-6-8-22(11-16)18(24)3-2-7-23-13-20-12-21-23/h4-5,9,12-13,16H,2-3,6-8,10-11H2,1H3
InChIKeyQUSVWYKKWWBKKL-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.60
Rot. Bonds6

About 1-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

1-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 166616138) has the molecular formula C18H23FN4O and a molecular weight of 330.41 g/mol. Its IUPAC name is 1-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID166616138
Molecular FormulaC18H23FN4O
Molecular Weight330.41 g/mol
Exact Mass330.19
IUPAC Name1-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESCc1cc(CC2CCN(C(=O)CCCn3cncn3)C2)ccc1F
InChIInChI=1S/C18H23FN4O/c1-14-9-15(4-5-17(14)19)10-16-6-8-22(11-16)18(24)3-2-7-23-13-20-12-21-23/h4-5,9,12-13,16H,2-3,6-8,10-11H2,1H3
InChIKeyQUSVWYKKWWBKKL-UHFFFAOYSA-N
XLogP2.60
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-1-yl]-4-morpholin-4-ylbutan-1-one
CID 166624175
1-[3-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-1-yl]-3-oxopropyl]piperidin-2-one
CID 166623630
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-1-yl]ethanone
CID 166624279
1-[(3R)-3-[(3-aminopyrazin-2-yl)methyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 124980355
(1-aminocyclobutyl)-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride
CID 171709660
3-fluoro-N-[(3R,4R)-4-hydroxy-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidin-3-yl]-5-methylbenzamide
CID 146038134
1-(3-methyl-4-phenylpiperazin-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
CID 136567714
1-[(3R)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 125021173
1-[4-(5-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 146043390
1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 111109335
1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 50984893
4-[[(6R)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137131703

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (CID 166616138) is 1-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is Cc1cc(CC2CCN(C(=O)CCCn3cncn3)C2)ccc1F.
What is the InChIKey of 1-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is QUSVWYKKWWBKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O/c1-14-9-15(4-5-17(14)19)10-16-6-8-22(11-16)18(24)3-2-7-23-13-20-12-21-23/h4-5,9,12-13,16H,2-3,6-8,10-11H2,1H3.
What are the key properties of 1-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
1-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 330.41 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 166616138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).