[(1R,2R)-2-phenylcyclopropyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone

C17H20N4O — CID 100840660

IUPAC[(1R,2R)-2-phenylcyclopropyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
SMILESO=C([C@@H]1C[C@H]1c1ccccc1)N1CCC[C@@H](n2cncn2)C1
InChIInChI=1S/C17H20N4O/c22-17(16-9-15(16)13-5-2-1-3-6-13)20-8-4-7-14(10-20)21-12-18-11-19-21/h1-3,5-6,11-12,14-16H,4,7-10H2/t14-,15+,16-/m1/s1
InChIKeyNDHUOTJKPGKWEQ-OWCLPIDISA-N
MW296.37 g/mol
LogP2.25
Rot. Bonds3

About [(1R,2R)-2-phenylcyclopropyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone

[(1R,2R)-2-phenylcyclopropyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone (PubChem CID 100840660) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is [(1R,2R)-2-phenylcyclopropyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(1R,2R)-2-phenylcyclopropyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
PubChem CID100840660
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name[(1R,2R)-2-phenylcyclopropyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
SMILESO=C([C@@H]1C[C@H]1c1ccccc1)N1CCC[C@@H](n2cncn2)C1
InChIInChI=1S/C17H20N4O/c22-17(16-9-15(16)13-5-2-1-3-6-13)20-8-4-7-14(10-20)21-12-18-11-19-21/h1-3,5-6,11-12,14-16H,4,7-10H2/t14-,15+,16-/m1/s1
InChIKeyNDHUOTJKPGKWEQ-OWCLPIDISA-N
XLogP2.25
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R,2R)-2-phenylcyclopropyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone with MolForge

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Related Compounds

[(1S,2R)-2-(2-methoxyphenyl)cyclopropyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 100840689
[(1R,2R)-2-cyclohexylcyclopropyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95776605
(3-hydroxypiperidin-1-yl)-(2-phenylcyclopropyl)methanone
CID 78971302
[(2R)-1-benzylpyrrolidin-2-yl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 100837164
4-[3-(1,2,4-triazol-1-yl)piperidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120673516
[(1S)-2,3-dihydro-1H-inden-1-yl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95736781
[(3R)-3-aminopiperidin-1-yl]-(2-phenylcyclopropyl)methanone
CID 102978507
(1-phenylcyclopropyl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95761368
[(3R)-2,3-dihydro-1-benzothiophen-3-yl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95771513
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95761462
2-phenyl-2-pyrrolidin-1-yl-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 71878582
[(4R)-3,4-dihydro-2H-chromen-4-yl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95736761

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-phenylcyclopropyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone?
The IUPAC name of [(1R,2R)-2-phenylcyclopropyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone (CID 100840660) is [(1R,2R)-2-phenylcyclopropyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [(1R,2R)-2-phenylcyclopropyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for [(1R,2R)-2-phenylcyclopropyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone is O=C([C@@H]1C[C@H]1c1ccccc1)N1CCC[C@@H](n2cncn2)C1.
What is the InChIKey of [(1R,2R)-2-phenylcyclopropyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone?
The InChIKey is NDHUOTJKPGKWEQ-OWCLPIDISA-N. The full InChI is InChI=1S/C17H20N4O/c22-17(16-9-15(16)13-5-2-1-3-6-13)20-8-4-7-14(10-20)21-12-18-11-19-21/h1-3,5-6,11-12,14-16H,4,7-10H2/t14-,15+,16-/m1/s1.
What are the key properties of [(1R,2R)-2-phenylcyclopropyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone?
[(1R,2R)-2-phenylcyclopropyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone has a molecular weight of 296.37 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-phenylcyclopropyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 100840660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).