2-cyclobutyl-1-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone

C20H28N6O — CID 72856277

IUPAC2-cyclobutyl-1-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
SMILESO=C(CC1CCC1)N1CCC(c2nnc(Cn3ccnc3)n2C2CC2)CC1
InChIInChI=1S/C20H28N6O/c27-19(12-15-2-1-3-15)25-9-6-16(7-10-25)20-23-22-18(26(20)17-4-5-17)13-24-11-8-21-14-24/h8,11,14-17H,1-7,9-10,12-13H2
InChIKeyKKYLCLZZPFOZRO-UHFFFAOYSA-N
MW368.49 g/mol
LogP2.75
Rot. Bonds6

About 2-cyclobutyl-1-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone

2-cyclobutyl-1-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone (PubChem CID 72856277) has the molecular formula C20H28N6O and a molecular weight of 368.49 g/mol. Its IUPAC name is 2-cyclobutyl-1-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-cyclobutyl-1-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
PubChem CID72856277
Molecular FormulaC20H28N6O
Molecular Weight368.49 g/mol
Exact Mass368.23
IUPAC Name2-cyclobutyl-1-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
SMILESO=C(CC1CCC1)N1CCC(c2nnc(Cn3ccnc3)n2C2CC2)CC1
InChIInChI=1S/C20H28N6O/c27-19(12-15-2-1-3-15)25-9-6-16(7-10-25)20-23-22-18(26(20)17-4-5-17)13-24-11-8-21-14-24/h8,11,14-17H,1-7,9-10,12-13H2
InChIKeyKKYLCLZZPFOZRO-UHFFFAOYSA-N
XLogP2.75
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-1-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-cyclobutyl-1-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone (CID 72856277) is 2-cyclobutyl-1-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-cyclobutyl-1-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-cyclobutyl-1-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone is O=C(CC1CCC1)N1CCC(c2nnc(Cn3ccnc3)n2C2CC2)CC1.
What is the InChIKey of 2-cyclobutyl-1-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The InChIKey is KKYLCLZZPFOZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O/c27-19(12-15-2-1-3-15)25-9-6-16(7-10-25)20-23-22-18(26(20)17-4-5-17)13-24-11-8-21-14-24/h8,11,14-17H,1-7,9-10,12-13H2.
What are the key properties of 2-cyclobutyl-1-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
2-cyclobutyl-1-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone has a molecular weight of 368.49 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-1-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 72856277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).