(3-fluoro-4-methoxyphenyl)-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

C16H19FN4O2 — CID 95111300

IUPAC(3-fluoro-4-methoxyphenyl)-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCC[C@H](c3nncn3C)C2)cc1F
InChIInChI=1S/C16H19FN4O2/c1-20-10-18-19-15(20)12-4-3-7-21(9-12)16(22)11-5-6-14(23-2)13(17)8-11/h5-6,8,10,12H,3-4,7,9H2,1-2H3/t12-/m0/s1
InChIKeyDKBCNRWUMSUBGD-LBPRGKRZSA-N
MW318.35 g/mol
LogP1.98
Rot. Bonds3

About (3-fluoro-4-methoxyphenyl)-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

(3-fluoro-4-methoxyphenyl)-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (PubChem CID 95111300) has the molecular formula C16H19FN4O2 and a molecular weight of 318.35 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
PubChem CID95111300
Molecular FormulaC16H19FN4O2
Molecular Weight318.35 g/mol
Exact Mass318.15
IUPAC Name(3-fluoro-4-methoxyphenyl)-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCC[C@H](c3nncn3C)C2)cc1F
InChIInChI=1S/C16H19FN4O2/c1-20-10-18-19-15(20)12-4-3-7-21(9-12)16(22)11-5-6-14(23-2)13(17)8-11/h5-6,8,10,12H,3-4,7,9H2,1-2H3/t12-/m0/s1
InChIKeyDKBCNRWUMSUBGD-LBPRGKRZSA-N
XLogP1.98
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3-fluoro-4-methoxyphenyl)-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone with MolForge

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Related Compounds

(2-bromo-4-pyridinyl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 103754456
(3-fluoro-4-methoxyphenyl)-(3-phenylazepan-1-yl)methanone
CID 121146218
(3,4-dimethoxyphenyl)-[1-(3-fluoro-4-methoxybenzoyl)piperidin-3-yl]methanone
CID 45188321
1-(3-fluoro-4-methoxybenzoyl)-N'-hydroxypiperidine-3-carboximidamide
CID 77042001
(3-fluoro-4-methylphenyl)-[3-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 53192778
azocan-1-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 86906608
(3-fluoro-4-methoxyphenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114501438
(3-chloropyrrolidin-1-yl)-(3-fluoro-4-methoxyphenyl)methanone
CID 63394230
(2,3-dimethyl-1H-indol-5-yl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 42958743
[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 51928971
[3-(1-aminoethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone;hydrochloride
CID 119595025
(5-iodothiophen-3-yl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 78949850

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The IUPAC name of (3-fluoro-4-methoxyphenyl)-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (CID 95111300) is (3-fluoro-4-methoxyphenyl)-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is COc1ccc(C(=O)N2CCC[C@H](c3nncn3C)C2)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The InChIKey is DKBCNRWUMSUBGD-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19FN4O2/c1-20-10-18-19-15(20)12-4-3-7-21(9-12)16(22)11-5-6-14(23-2)13(17)8-11/h5-6,8,10,12H,3-4,7,9H2,1-2H3/t12-/m0/s1.
What are the key properties of (3-fluoro-4-methoxyphenyl)-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
(3-fluoro-4-methoxyphenyl)-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone has a molecular weight of 318.35 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl)-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 95111300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).