N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclopent-3-ene-1-carboxamide

C14H17F3N4O — CID 126855323

IUPACN-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclopent-3-ene-1-carboxamide
SMILESO=C(NCc1nnc2n1CCC(C(F)(F)F)C2)C1CC=CC1
InChIInChI=1S/C14H17F3N4O/c15-14(16,17)10-5-6-21-11(7-10)19-20-12(21)8-18-13(22)9-3-1-2-4-9/h1-2,9-10H,3-8H2,(H,18,22)
InChIKeyKDIMBEBUAZNIJX-UHFFFAOYSA-N
MW314.31 g/mol
LogP1.99
Rot. Bonds3

About N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclopent-3-ene-1-carboxamide

N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclopent-3-ene-1-carboxamide (PubChem CID 126855323) has the molecular formula C14H17F3N4O and a molecular weight of 314.31 g/mol. Its IUPAC name is N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclopent-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclopent-3-ene-1-carboxamide
PubChem CID126855323
Molecular FormulaC14H17F3N4O
Molecular Weight314.31 g/mol
Exact Mass314.14
IUPAC NameN-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclopent-3-ene-1-carboxamide
SMILESO=C(NCc1nnc2n1CCC(C(F)(F)F)C2)C1CC=CC1
InChIInChI=1S/C14H17F3N4O/c15-14(16,17)10-5-6-21-11(7-10)19-20-12(21)8-18-13(22)9-3-1-2-4-9/h1-2,9-10H,3-8H2,(H,18,22)
InChIKeyKDIMBEBUAZNIJX-UHFFFAOYSA-N
XLogP1.99
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclopent-3-ene-1-carboxamide?
The IUPAC name of N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclopent-3-ene-1-carboxamide (CID 126855323) is N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclopent-3-ene-1-carboxamide.
What is the SMILES notation for N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclopent-3-ene-1-carboxamide?
The canonical SMILES for N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclopent-3-ene-1-carboxamide is O=C(NCc1nnc2n1CCC(C(F)(F)F)C2)C1CC=CC1.
What is the InChIKey of N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclopent-3-ene-1-carboxamide?
The InChIKey is KDIMBEBUAZNIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O/c15-14(16,17)10-5-6-21-11(7-10)19-20-12(21)8-18-13(22)9-3-1-2-4-9/h1-2,9-10H,3-8H2,(H,18,22).
What are the key properties of N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclopent-3-ene-1-carboxamide?
N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclopent-3-ene-1-carboxamide has a molecular weight of 314.31 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclopent-3-ene-1-carboxamide is sourced from PubChem (CID 126855323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).