[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]methanone

C19H23FN4O — CID 95736983

IUPAC[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]methanone
SMILESCc1nc(C)n([C@@H]2CCCN(C(=O)[C@@H]3C[C@@H]3c3ccccc3F)C2)n1
InChIInChI=1S/C19H23FN4O/c1-12-21-13(2)24(22-12)14-6-5-9-23(11-14)19(25)17-10-16(17)15-7-3-4-8-18(15)20/h3-4,7-8,14,16-17H,5-6,9-11H2,1-2H3/t14-,16-,17-/m1/s1
InChIKeyHQSSBSGCSSRYGD-DJIMGWMZSA-N
MW342.42 g/mol
LogP3.00
Rot. Bonds3

About [(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]methanone

[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]methanone (PubChem CID 95736983) has the molecular formula C19H23FN4O and a molecular weight of 342.42 g/mol. Its IUPAC name is [(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]methanone.

Molecular Properties

Compound Name[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]methanone
PubChem CID95736983
Molecular FormulaC19H23FN4O
Molecular Weight342.42 g/mol
Exact Mass342.19
IUPAC Name[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]methanone
SMILESCc1nc(C)n([C@@H]2CCCN(C(=O)[C@@H]3C[C@@H]3c3ccccc3F)C2)n1
InChIInChI=1S/C19H23FN4O/c1-12-21-13(2)24(22-12)14-6-5-9-23(11-14)19(25)17-10-16(17)15-7-3-4-8-18(15)20/h3-4,7-8,14,16-17H,5-6,9-11H2,1-2H3/t14-,16-,17-/m1/s1
InChIKeyHQSSBSGCSSRYGD-DJIMGWMZSA-N
XLogP3.00
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 100850627
[(1S,2R)-2-(2-fluorophenyl)cyclopropyl]-[(3R)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 129426974
[(4S)-3,4-dihydro-2H-chromen-4-yl]-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95737284
[(1S,2S)-2-(2-fluorophenyl)cyclopropyl]-[(3R)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 95778914
[(1R,2R)-2-(2-fluorophenyl)cyclopropyl]-[(3R)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 129426975
[(3R)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-[(1R,2R)-2-(2-fluorophenyl)cyclopropyl]methanone
CID 129448843
[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(2-fluoro-5-methylphenyl)methanone
CID 95737277
[(1R)-cyclohex-3-en-1-yl]-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95736942
2-[benzyl(methyl)amino]-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 95737201
[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 95737234
(2R)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-phenoxypropan-1-one
CID 95736839
1-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 95736870

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]methanone?
The IUPAC name of [(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]methanone (CID 95736983) is [(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]methanone.
What is the SMILES notation for [(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]methanone?
The canonical SMILES for [(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]methanone is Cc1nc(C)n([C@@H]2CCCN(C(=O)[C@@H]3C[C@@H]3c3ccccc3F)C2)n1.
What is the InChIKey of [(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]methanone?
The InChIKey is HQSSBSGCSSRYGD-DJIMGWMZSA-N. The full InChI is InChI=1S/C19H23FN4O/c1-12-21-13(2)24(22-12)14-6-5-9-23(11-14)19(25)17-10-16(17)15-7-3-4-8-18(15)20/h3-4,7-8,14,16-17H,5-6,9-11H2,1-2H3/t14-,16-,17-/m1/s1.
What are the key properties of [(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]methanone?
[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]methanone has a molecular weight of 342.42 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]methanone is sourced from PubChem (CID 95736983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).