piperidin-1-yl-[3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]methanone

C18H19F3N4O — CID 134797480

IUPACpiperidin-1-yl-[3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]methanone
SMILESO=C(C1CCc2nnc(-c3cccc(C(F)(F)F)c3)n21)N1CCCCC1
InChIInChI=1S/C18H19F3N4O/c19-18(20,21)13-6-4-5-12(11-13)16-23-22-15-8-7-14(25(15)16)17(26)24-9-2-1-3-10-24/h4-6,11,14H,1-3,7-10H2
InChIKeyJURBMBINKXDELT-UHFFFAOYSA-N
MW364.37 g/mol
LogP3.46
Rot. Bonds2

About piperidin-1-yl-[3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]methanone

piperidin-1-yl-[3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]methanone (PubChem CID 134797480) has the molecular formula C18H19F3N4O and a molecular weight of 364.37 g/mol. Its IUPAC name is piperidin-1-yl-[3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]methanone.

Molecular Properties

Compound Namepiperidin-1-yl-[3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]methanone
PubChem CID134797480
Molecular FormulaC18H19F3N4O
Molecular Weight364.37 g/mol
Exact Mass364.15
IUPAC Namepiperidin-1-yl-[3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]methanone
SMILESO=C(C1CCc2nnc(-c3cccc(C(F)(F)F)c3)n21)N1CCCCC1
InChIInChI=1S/C18H19F3N4O/c19-18(20,21)13-6-4-5-12(11-13)16-23-22-15-8-7-14(25(15)16)17(26)24-9-2-1-3-10-24/h4-6,11,14H,1-3,7-10H2
InChIKeyJURBMBINKXDELT-UHFFFAOYSA-N
XLogP3.46
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of piperidin-1-yl-[3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]methanone?
The IUPAC name of piperidin-1-yl-[3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]methanone (CID 134797480) is piperidin-1-yl-[3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]methanone.
What is the SMILES notation for piperidin-1-yl-[3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]methanone?
The canonical SMILES for piperidin-1-yl-[3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]methanone is O=C(C1CCc2nnc(-c3cccc(C(F)(F)F)c3)n21)N1CCCCC1.
What is the InChIKey of piperidin-1-yl-[3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]methanone?
The InChIKey is JURBMBINKXDELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O/c19-18(20,21)13-6-4-5-12(11-13)16-23-22-15-8-7-14(25(15)16)17(26)24-9-2-1-3-10-24/h4-6,11,14H,1-3,7-10H2.
What are the key properties of piperidin-1-yl-[3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]methanone?
piperidin-1-yl-[3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]methanone has a molecular weight of 364.37 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-1-yl-[3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]methanone is sourced from PubChem (CID 134797480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).