1-(3-acetylazetidin-1-yl)propan-1-one;4-[3-[2-(4-fluorophenyl)ethyl]-1,2,4-triazol-1-yl]-1-(3-phenylbutyl)piperidine

C33H44FN5O2 — CID 142004097

IUPAC1-(3-acetylazetidin-1-yl)propan-1-one;4-[3-[2-(4-fluorophenyl)ethyl]-1,2,4-triazol-1-yl]-1-(3-phenylbutyl)piperidine
SMILESCC(CCN1CCC(n2cnc(CCc3ccc(F)cc3)n2)CC1)c1ccccc1.CCC(=O)N1CC(C(C)=O)C1
InChIInChI=1S/C25H31FN4.C8H13NO2/c1-20(22-5-3-2-4-6-22)13-16-29-17-14-24(15-18-29)30-19-27-25(28-30)12-9-21-7-10-23(26)11-8-21;1-3-8(11)9-4-7(5-9)6(2)10/h2-8,10-11,19-20,24H,9,12-18H2,1H3;7H,3-5H2,1-2H3
InChIKeyBFXJSADHFKHOIN-UHFFFAOYSA-N
MW561.75 g/mol
LogP5.48
Rot. Bonds10

About 1-(3-acetylazetidin-1-yl)propan-1-one;4-[3-[2-(4-fluorophenyl)ethyl]-1,2,4-triazol-1-yl]-1-(3-phenylbutyl)piperidine

1-(3-acetylazetidin-1-yl)propan-1-one;4-[3-[2-(4-fluorophenyl)ethyl]-1,2,4-triazol-1-yl]-1-(3-phenylbutyl)piperidine (PubChem CID 142004097) has the molecular formula C33H44FN5O2 and a molecular weight of 561.75 g/mol. Its IUPAC name is 1-(3-acetylazetidin-1-yl)propan-1-one;4-[3-[2-(4-fluorophenyl)ethyl]-1,2,4-triazol-1-yl]-1-(3-phenylbutyl)piperidine.

Molecular Properties

Compound Name1-(3-acetylazetidin-1-yl)propan-1-one;4-[3-[2-(4-fluorophenyl)ethyl]-1,2,4-triazol-1-yl]-1-(3-phenylbutyl)piperidine
PubChem CID142004097
Molecular FormulaC33H44FN5O2
Molecular Weight561.75 g/mol
Exact Mass561.35
IUPAC Name1-(3-acetylazetidin-1-yl)propan-1-one;4-[3-[2-(4-fluorophenyl)ethyl]-1,2,4-triazol-1-yl]-1-(3-phenylbutyl)piperidine
SMILESCC(CCN1CCC(n2cnc(CCc3ccc(F)cc3)n2)CC1)c1ccccc1.CCC(=O)N1CC(C(C)=O)C1
InChIInChI=1S/C25H31FN4.C8H13NO2/c1-20(22-5-3-2-4-6-22)13-16-29-17-14-24(15-18-29)30-19-27-25(28-30)12-9-21-7-10-23(26)11-8-21;1-3-8(11)9-4-7(5-9)6(2)10/h2-8,10-11,19-20,24H,9,12-18H2,1H3;7H,3-5H2,1-2H3
InChIKeyBFXJSADHFKHOIN-UHFFFAOYSA-N
XLogP5.48
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.75
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylazetidin-1-yl)propan-1-one;4-[3-[2-(4-fluorophenyl)ethyl]-1,2,4-triazol-1-yl]-1-(3-phenylbutyl)piperidine?
The IUPAC name of 1-(3-acetylazetidin-1-yl)propan-1-one;4-[3-[2-(4-fluorophenyl)ethyl]-1,2,4-triazol-1-yl]-1-(3-phenylbutyl)piperidine (CID 142004097) is 1-(3-acetylazetidin-1-yl)propan-1-one;4-[3-[2-(4-fluorophenyl)ethyl]-1,2,4-triazol-1-yl]-1-(3-phenylbutyl)piperidine.
What is the SMILES notation for 1-(3-acetylazetidin-1-yl)propan-1-one;4-[3-[2-(4-fluorophenyl)ethyl]-1,2,4-triazol-1-yl]-1-(3-phenylbutyl)piperidine?
The canonical SMILES for 1-(3-acetylazetidin-1-yl)propan-1-one;4-[3-[2-(4-fluorophenyl)ethyl]-1,2,4-triazol-1-yl]-1-(3-phenylbutyl)piperidine is CC(CCN1CCC(n2cnc(CCc3ccc(F)cc3)n2)CC1)c1ccccc1.CCC(=O)N1CC(C(C)=O)C1.
What is the InChIKey of 1-(3-acetylazetidin-1-yl)propan-1-one;4-[3-[2-(4-fluorophenyl)ethyl]-1,2,4-triazol-1-yl]-1-(3-phenylbutyl)piperidine?
The InChIKey is BFXJSADHFKHOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4.C8H13NO2/c1-20(22-5-3-2-4-6-22)13-16-29-17-14-24(15-18-29)30-19-27-25(28-30)12-9-21-7-10-23(26)11-8-21;1-3-8(11)9-4-7(5-9)6(2)10/h2-8,10-11,19-20,24H,9,12-18H2,1H3;7H,3-5H2,1-2H3.
What are the key properties of 1-(3-acetylazetidin-1-yl)propan-1-one;4-[3-[2-(4-fluorophenyl)ethyl]-1,2,4-triazol-1-yl]-1-(3-phenylbutyl)piperidine?
1-(3-acetylazetidin-1-yl)propan-1-one;4-[3-[2-(4-fluorophenyl)ethyl]-1,2,4-triazol-1-yl]-1-(3-phenylbutyl)piperidine has a molecular weight of 561.75 g/mol, XLogP of 5.48, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylazetidin-1-yl)propan-1-one;4-[3-[2-(4-fluorophenyl)ethyl]-1,2,4-triazol-1-yl]-1-(3-phenylbutyl)piperidine is sourced from PubChem (CID 142004097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).