2,2-dimethyl-5-phenyl-1-[4-(triazol-1-ylmethyl)piperidin-1-yl]pentan-1-one

C21H30N4O — CID 126782225

IUPAC2,2-dimethyl-5-phenyl-1-[4-(triazol-1-ylmethyl)piperidin-1-yl]pentan-1-one
SMILESCC(C)(CCCc1ccccc1)C(=O)N1CCC(Cn2ccnn2)CC1
InChIInChI=1S/C21H30N4O/c1-21(2,12-6-9-18-7-4-3-5-8-18)20(26)24-14-10-19(11-15-24)17-25-16-13-22-23-25/h3-5,7-8,13,16,19H,6,9-12,14-15,17H2,1-2H3
InChIKeyCOSRALVOZUHQOZ-UHFFFAOYSA-N
MW354.50 g/mol
LogP3.57
Rot. Bonds7

About 2,2-dimethyl-5-phenyl-1-[4-(triazol-1-ylmethyl)piperidin-1-yl]pentan-1-one

2,2-dimethyl-5-phenyl-1-[4-(triazol-1-ylmethyl)piperidin-1-yl]pentan-1-one (PubChem CID 126782225) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 2,2-dimethyl-5-phenyl-1-[4-(triazol-1-ylmethyl)piperidin-1-yl]pentan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-5-phenyl-1-[4-(triazol-1-ylmethyl)piperidin-1-yl]pentan-1-one
PubChem CID126782225
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name2,2-dimethyl-5-phenyl-1-[4-(triazol-1-ylmethyl)piperidin-1-yl]pentan-1-one
SMILESCC(C)(CCCc1ccccc1)C(=O)N1CCC(Cn2ccnn2)CC1
InChIInChI=1S/C21H30N4O/c1-21(2,12-6-9-18-7-4-3-5-8-18)20(26)24-14-10-19(11-15-24)17-25-16-13-22-23-25/h3-5,7-8,13,16,19H,6,9-12,14-15,17H2,1-2H3
InChIKeyCOSRALVOZUHQOZ-UHFFFAOYSA-N
XLogP3.57
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-phenyl-1-[4-(triazol-1-ylmethyl)piperidin-1-yl]pentan-1-one?
The IUPAC name of 2,2-dimethyl-5-phenyl-1-[4-(triazol-1-ylmethyl)piperidin-1-yl]pentan-1-one (CID 126782225) is 2,2-dimethyl-5-phenyl-1-[4-(triazol-1-ylmethyl)piperidin-1-yl]pentan-1-one.
What is the SMILES notation for 2,2-dimethyl-5-phenyl-1-[4-(triazol-1-ylmethyl)piperidin-1-yl]pentan-1-one?
The canonical SMILES for 2,2-dimethyl-5-phenyl-1-[4-(triazol-1-ylmethyl)piperidin-1-yl]pentan-1-one is CC(C)(CCCc1ccccc1)C(=O)N1CCC(Cn2ccnn2)CC1.
What is the InChIKey of 2,2-dimethyl-5-phenyl-1-[4-(triazol-1-ylmethyl)piperidin-1-yl]pentan-1-one?
The InChIKey is COSRALVOZUHQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-21(2,12-6-9-18-7-4-3-5-8-18)20(26)24-14-10-19(11-15-24)17-25-16-13-22-23-25/h3-5,7-8,13,16,19H,6,9-12,14-15,17H2,1-2H3.
What are the key properties of 2,2-dimethyl-5-phenyl-1-[4-(triazol-1-ylmethyl)piperidin-1-yl]pentan-1-one?
2,2-dimethyl-5-phenyl-1-[4-(triazol-1-ylmethyl)piperidin-1-yl]pentan-1-one has a molecular weight of 354.50 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-phenyl-1-[4-(triazol-1-ylmethyl)piperidin-1-yl]pentan-1-one is sourced from PubChem (CID 126782225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).