[(1S,2R)-2-butylcyclopropyl]-[4-(4-cyclohexyltriazol-1-yl)piperidin-1-yl]methanone

C21H34N4O — CID 46991211

IUPAC[(1S,2R)-2-butylcyclopropyl]-[4-(4-cyclohexyltriazol-1-yl)piperidin-1-yl]methanone
SMILESCCCC[C@@H]1C[C@@H]1C(=O)N1CCC(n2cc(C3CCCCC3)nn2)CC1
InChIInChI=1S/C21H34N4O/c1-2-3-7-17-14-19(17)21(26)24-12-10-18(11-13-24)25-15-20(22-23-25)16-8-5-4-6-9-16/h15-19H,2-14H2,1H3/t17-,19+/m1/s1
InChIKeyZMPVNJQJVFZNIH-MJGOQNOKSA-N
MW358.53 g/mol
LogP4.32
Rot. Bonds6

About [(1S,2R)-2-butylcyclopropyl]-[4-(4-cyclohexyltriazol-1-yl)piperidin-1-yl]methanone

[(1S,2R)-2-butylcyclopropyl]-[4-(4-cyclohexyltriazol-1-yl)piperidin-1-yl]methanone (PubChem CID 46991211) has the molecular formula C21H34N4O and a molecular weight of 358.53 g/mol. Its IUPAC name is [(1S,2R)-2-butylcyclopropyl]-[4-(4-cyclohexyltriazol-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,2R)-2-butylcyclopropyl]-[4-(4-cyclohexyltriazol-1-yl)piperidin-1-yl]methanone
PubChem CID46991211
Molecular FormulaC21H34N4O
Molecular Weight358.53 g/mol
Exact Mass358.27
IUPAC Name[(1S,2R)-2-butylcyclopropyl]-[4-(4-cyclohexyltriazol-1-yl)piperidin-1-yl]methanone
SMILESCCCC[C@@H]1C[C@@H]1C(=O)N1CCC(n2cc(C3CCCCC3)nn2)CC1
InChIInChI=1S/C21H34N4O/c1-2-3-7-17-14-19(17)21(26)24-12-10-18(11-13-24)25-15-20(22-23-25)16-8-5-4-6-9-16/h15-19H,2-14H2,1H3/t17-,19+/m1/s1
InChIKeyZMPVNJQJVFZNIH-MJGOQNOKSA-N
XLogP4.32
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S,2R)-2-butylcyclopropyl]-[4-(4-cyclohexyltriazol-1-yl)piperidin-1-yl]methanone with MolForge

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Related Compounds

[4-(4-cyclohexyltriazol-1-yl)piperidin-1-yl]-[(1R,2S)-2-propylcyclopropyl]methanone
CID 46999411
[(1S,2R)-2-butylcyclopropyl]-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 171687025
[4-(4-cyclopentyltriazol-1-yl)piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 46992385
1,4-dicyclohexyltriazole
CID 46204135
2-cyclopentyl-1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]ethanone
CID 121021120
4-cyclopropyl-1-(1-ethylsulfonylpyrrolidin-3-yl)triazole
CID 121190734
3-(4-cyclopropyltriazol-1-yl)pyrrolidine-1-carboxamide
CID 146082322
1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]-3,3-dimethylbutan-1-one
CID 121189855
1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 121190579
2-[4-(4-cyclopentyltriazol-1-yl)piperidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-oxoacetamide
CID 46996851
[4-(4-cyclopropyltriazol-1-yl)piperidin-1-yl]-(2,4,5-trimethylphenyl)methanone
CID 46983344
1-[1-(3-cyclohexyl-3-methylbutanoyl)piperidin-4-yl]triazole-4-carboxylic acid
CID 167905746

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-butylcyclopropyl]-[4-(4-cyclohexyltriazol-1-yl)piperidin-1-yl]methanone?
The IUPAC name of [(1S,2R)-2-butylcyclopropyl]-[4-(4-cyclohexyltriazol-1-yl)piperidin-1-yl]methanone (CID 46991211) is [(1S,2R)-2-butylcyclopropyl]-[4-(4-cyclohexyltriazol-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [(1S,2R)-2-butylcyclopropyl]-[4-(4-cyclohexyltriazol-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for [(1S,2R)-2-butylcyclopropyl]-[4-(4-cyclohexyltriazol-1-yl)piperidin-1-yl]methanone is CCCC[C@@H]1C[C@@H]1C(=O)N1CCC(n2cc(C3CCCCC3)nn2)CC1.
What is the InChIKey of [(1S,2R)-2-butylcyclopropyl]-[4-(4-cyclohexyltriazol-1-yl)piperidin-1-yl]methanone?
The InChIKey is ZMPVNJQJVFZNIH-MJGOQNOKSA-N. The full InChI is InChI=1S/C21H34N4O/c1-2-3-7-17-14-19(17)21(26)24-12-10-18(11-13-24)25-15-20(22-23-25)16-8-5-4-6-9-16/h15-19H,2-14H2,1H3/t17-,19+/m1/s1.
What are the key properties of [(1S,2R)-2-butylcyclopropyl]-[4-(4-cyclohexyltriazol-1-yl)piperidin-1-yl]methanone?
[(1S,2R)-2-butylcyclopropyl]-[4-(4-cyclohexyltriazol-1-yl)piperidin-1-yl]methanone has a molecular weight of 358.53 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-butylcyclopropyl]-[4-(4-cyclohexyltriazol-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 46991211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).