[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(2-fluoro-5-methylphenyl)methanone

C17H21FN4O — CID 95737277

IUPAC[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(2-fluoro-5-methylphenyl)methanone
SMILESCc1ccc(F)c(C(=O)N2CCC[C@H](n3nc(C)nc3C)C2)c1
InChIInChI=1S/C17H21FN4O/c1-11-6-7-16(18)15(9-11)17(23)21-8-4-5-14(10-21)22-13(3)19-12(2)20-22/h6-7,9,14H,4-5,8,10H2,1-3H3/t14-/m0/s1
InChIKeyXYMKDEASYKZXSW-AWEZNQCLSA-N
MW316.38 g/mol
LogP2.82
Rot. Bonds2

About [(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(2-fluoro-5-methylphenyl)methanone

[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(2-fluoro-5-methylphenyl)methanone (PubChem CID 95737277) has the molecular formula C17H21FN4O and a molecular weight of 316.38 g/mol. Its IUPAC name is [(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(2-fluoro-5-methylphenyl)methanone.

Molecular Properties

Compound Name[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(2-fluoro-5-methylphenyl)methanone
PubChem CID95737277
Molecular FormulaC17H21FN4O
Molecular Weight316.38 g/mol
Exact Mass316.17
IUPAC Name[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(2-fluoro-5-methylphenyl)methanone
SMILESCc1ccc(F)c(C(=O)N2CCC[C@H](n3nc(C)nc3C)C2)c1
InChIInChI=1S/C17H21FN4O/c1-11-6-7-16(18)15(9-11)17(23)21-8-4-5-14(10-21)22-13(3)19-12(2)20-22/h6-7,9,14H,4-5,8,10H2,1-3H3/t14-/m0/s1
InChIKeyXYMKDEASYKZXSW-AWEZNQCLSA-N
XLogP2.82
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(2-fluoro-5-methylphenyl)methanone with MolForge

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Related Compounds

6-cyclopropyl-3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 136563551
[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
CID 95737135
(3R)-1-(2-fluoro-5-methylbenzoyl)piperidine-3-carboxylic acid
CID 81119715
[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(5-methylfuran-2-yl)methanone
CID 95736860
azetidin-1-yl-(2-fluoro-5-methylphenyl)methanone
CID 118296976
3-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidine-1-carbonyl]-N-methylbenzamide
CID 95777623
(2-fluoro-5-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 62512522
[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 95737221
[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 95737222
[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(4-ethoxyphenyl)methanone
CID 95736821
[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 95737234
[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 95737115

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(2-fluoro-5-methylphenyl)methanone?
The IUPAC name of [(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(2-fluoro-5-methylphenyl)methanone (CID 95737277) is [(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(2-fluoro-5-methylphenyl)methanone.
What is the SMILES notation for [(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(2-fluoro-5-methylphenyl)methanone?
The canonical SMILES for [(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(2-fluoro-5-methylphenyl)methanone is Cc1ccc(F)c(C(=O)N2CCC[C@H](n3nc(C)nc3C)C2)c1.
What is the InChIKey of [(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(2-fluoro-5-methylphenyl)methanone?
The InChIKey is XYMKDEASYKZXSW-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21FN4O/c1-11-6-7-16(18)15(9-11)17(23)21-8-4-5-14(10-21)22-13(3)19-12(2)20-22/h6-7,9,14H,4-5,8,10H2,1-3H3/t14-/m0/s1.
What are the key properties of [(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(2-fluoro-5-methylphenyl)methanone?
[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(2-fluoro-5-methylphenyl)methanone has a molecular weight of 316.38 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(2-fluoro-5-methylphenyl)methanone is sourced from PubChem (CID 95737277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).