[4-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone

C23H25FN4O — CID 46968592

IUPAC[4-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
SMILESO=C(c1ccccc1Cn1cncn1)N1CCC(CCc2ccccc2F)CC1
InChIInChI=1S/C23H25FN4O/c24-22-8-4-2-5-19(22)10-9-18-11-13-27(14-12-18)23(29)21-7-3-1-6-20(21)15-28-17-25-16-26-28/h1-8,16-18H,9-15H2
InChIKeyRTRAMGCISNGVRG-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.95
Rot. Bonds6

About [4-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone

[4-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone (PubChem CID 46968592) has the molecular formula C23H25FN4O and a molecular weight of 392.48 g/mol. Its IUPAC name is [4-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
PubChem CID46968592
Molecular FormulaC23H25FN4O
Molecular Weight392.48 g/mol
Exact Mass392.20
IUPAC Name[4-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
SMILESO=C(c1ccccc1Cn1cncn1)N1CCC(CCc2ccccc2F)CC1
InChIInChI=1S/C23H25FN4O/c24-22-8-4-2-5-19(22)10-9-18-11-13-27(14-12-18)23(29)21-7-3-1-6-20(21)15-28-17-25-16-26-28/h1-8,16-18H,9-15H2
InChIKeyRTRAMGCISNGVRG-UHFFFAOYSA-N
XLogP3.95
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(1-aminoethyl)piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone;hydrochloride
CID 119520428
(4-pyridin-3-yloxypiperidin-1-yl)-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 46957220
1,3,4,5-tetrahydro-2-benzazepin-2-yl-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 166191718
[2-(4-fluoro-3-methylphenyl)morpholin-4-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 126787424
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 71926365
tert-butyl 4-[2-(2-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 134385677
3-(2-fluorophenyl)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 87031833
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone;hydrochloride
CID 120744051
N-(2-pyrrolidin-3-ylethyl)-2-(1,2,4-triazol-1-ylmethyl)benzamide;hydrochloride
CID 119537563
2-[(3S)-3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile
CID 95463717
[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-3-yl]-[4-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]methanone
CID 46968410
1-(5-chloro-2-methoxybenzoyl)-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
CID 55624520

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
The IUPAC name of [4-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone (CID 46968592) is [4-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone.
What is the SMILES notation for [4-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
The canonical SMILES for [4-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone is O=C(c1ccccc1Cn1cncn1)N1CCC(CCc2ccccc2F)CC1.
What is the InChIKey of [4-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
The InChIKey is RTRAMGCISNGVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O/c24-22-8-4-2-5-19(22)10-9-18-11-13-27(14-12-18)23(29)21-7-3-1-6-20(21)15-28-17-25-16-26-28/h1-8,16-18H,9-15H2.
What are the key properties of [4-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
[4-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone has a molecular weight of 392.48 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 46968592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).