3-(1,2,4-triazol-1-yl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]propan-1-one

C21H27F3N6O — CID 24791793

IUPAC3-(1,2,4-triazol-1-yl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]propan-1-one
SMILESO=C(CCn1cncn1)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C21H27F3N6O/c22-21(23,24)17-3-1-4-18(13-17)27-9-11-28(12-10-27)19-5-2-7-29(14-19)20(31)6-8-30-16-25-15-26-30/h1,3-4,13,15-16,19H,2,5-12,14H2
InChIKeyUBHLPPZMBXQOIH-UHFFFAOYSA-N
MW436.48 g/mol
LogP2.50
Rot. Bonds5

About 3-(1,2,4-triazol-1-yl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]propan-1-one

3-(1,2,4-triazol-1-yl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]propan-1-one (PubChem CID 24791793) has the molecular formula C21H27F3N6O and a molecular weight of 436.48 g/mol. Its IUPAC name is 3-(1,2,4-triazol-1-yl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,2,4-triazol-1-yl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]propan-1-one
PubChem CID24791793
Molecular FormulaC21H27F3N6O
Molecular Weight436.48 g/mol
Exact Mass436.22
IUPAC Name3-(1,2,4-triazol-1-yl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]propan-1-one
SMILESO=C(CCn1cncn1)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C21H27F3N6O/c22-21(23,24)17-3-1-4-18(13-17)27-9-11-28(12-10-27)19-5-2-7-29(14-19)20(31)6-8-30-16-25-15-26-30/h1,3-4,13,15-16,19H,2,5-12,14H2
InChIKeyUBHLPPZMBXQOIH-UHFFFAOYSA-N
XLogP2.50
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,4-triazol-1-yl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(1,2,4-triazol-1-yl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]propan-1-one (CID 24791793) is 3-(1,2,4-triazol-1-yl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,2,4-triazol-1-yl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,2,4-triazol-1-yl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]propan-1-one is O=C(CCn1cncn1)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1.
What is the InChIKey of 3-(1,2,4-triazol-1-yl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]propan-1-one?
The InChIKey is UBHLPPZMBXQOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N6O/c22-21(23,24)17-3-1-4-18(13-17)27-9-11-28(12-10-27)19-5-2-7-29(14-19)20(31)6-8-30-16-25-15-26-30/h1,3-4,13,15-16,19H,2,5-12,14H2.
What are the key properties of 3-(1,2,4-triazol-1-yl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]propan-1-one?
3-(1,2,4-triazol-1-yl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]propan-1-one has a molecular weight of 436.48 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,4-triazol-1-yl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 24791793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).