3-(4-fluoro-3-methylphenyl)-1-[4-(triazol-2-yl)piperidin-1-yl]propan-1-one

C17H21FN4O — CID 121164901

IUPAC3-(4-fluoro-3-methylphenyl)-1-[4-(triazol-2-yl)piperidin-1-yl]propan-1-one
SMILESCc1cc(CCC(=O)N2CCC(n3nccn3)CC2)ccc1F
InChIInChI=1S/C17H21FN4O/c1-13-12-14(2-4-16(13)18)3-5-17(23)21-10-6-15(7-11-21)22-19-8-9-20-22/h2,4,8-9,12,15H,3,5-7,10-11H2,1H3
InChIKeyWSGZUYMYMBGVIU-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.52
Rot. Bonds4

About 3-(4-fluoro-3-methylphenyl)-1-[4-(triazol-2-yl)piperidin-1-yl]propan-1-one

3-(4-fluoro-3-methylphenyl)-1-[4-(triazol-2-yl)piperidin-1-yl]propan-1-one (PubChem CID 121164901) has the molecular formula C17H21FN4O and a molecular weight of 316.38 g/mol. Its IUPAC name is 3-(4-fluoro-3-methylphenyl)-1-[4-(triazol-2-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-fluoro-3-methylphenyl)-1-[4-(triazol-2-yl)piperidin-1-yl]propan-1-one
PubChem CID121164901
Molecular FormulaC17H21FN4O
Molecular Weight316.38 g/mol
Exact Mass316.17
IUPAC Name3-(4-fluoro-3-methylphenyl)-1-[4-(triazol-2-yl)piperidin-1-yl]propan-1-one
SMILESCc1cc(CCC(=O)N2CCC(n3nccn3)CC2)ccc1F
InChIInChI=1S/C17H21FN4O/c1-13-12-14(2-4-16(13)18)3-5-17(23)21-10-6-15(7-11-21)22-19-8-9-20-22/h2,4,8-9,12,15H,3,5-7,10-11H2,1H3
InChIKeyWSGZUYMYMBGVIU-UHFFFAOYSA-N
XLogP2.52
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-dimethylphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 121178593
3-(4-chloro-3-methylphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 121178598
3-(4-fluoro-3-methylphenyl)-1-[3-(triazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 121150887
methyl 2-[1-[3-(4-fluoro-3-methylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate
CID 86264274
3-(3-bromo-4-methoxyphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 121178580
3-(4-fluoro-3-methylphenyl)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]propan-1-one
CID 121187398
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-(4-fluoro-3-methylphenyl)propan-1-one
CID 90586674
3-(4-methylsulfonylphenyl)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 124891232
(3-fluoro-4-methylphenyl)-[4-(triazol-2-yl)piperidin-1-yl]methanone
CID 121165031
3-(4-fluoro-3-methylphenyl)-1-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one
CID 131701872
3-(3-fluoro-4-methylphenyl)-1-[4-[methyl(pyrimidin-4-yl)amino]piperidin-1-yl]propan-1-one
CID 171334155
1-cyclopropyl-4-[1-[3-(4-fluoro-3-methylphenyl)propanoyl]azetidin-3-yl]oxy-6-methylpyridin-2-one
CID 121155937

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-methylphenyl)-1-[4-(triazol-2-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-fluoro-3-methylphenyl)-1-[4-(triazol-2-yl)piperidin-1-yl]propan-1-one (CID 121164901) is 3-(4-fluoro-3-methylphenyl)-1-[4-(triazol-2-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-fluoro-3-methylphenyl)-1-[4-(triazol-2-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-fluoro-3-methylphenyl)-1-[4-(triazol-2-yl)piperidin-1-yl]propan-1-one is Cc1cc(CCC(=O)N2CCC(n3nccn3)CC2)ccc1F.
What is the InChIKey of 3-(4-fluoro-3-methylphenyl)-1-[4-(triazol-2-yl)piperidin-1-yl]propan-1-one?
The InChIKey is WSGZUYMYMBGVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O/c1-13-12-14(2-4-16(13)18)3-5-17(23)21-10-6-15(7-11-21)22-19-8-9-20-22/h2,4,8-9,12,15H,3,5-7,10-11H2,1H3.
What are the key properties of 3-(4-fluoro-3-methylphenyl)-1-[4-(triazol-2-yl)piperidin-1-yl]propan-1-one?
3-(4-fluoro-3-methylphenyl)-1-[4-(triazol-2-yl)piperidin-1-yl]propan-1-one has a molecular weight of 316.38 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-methylphenyl)-1-[4-(triazol-2-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 121164901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).