[(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

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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).