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

C18H24F3N5O2 — CID 166408737

IUPACN-methyl-1-prop-2-enoyl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]piperidine-4-carboxamide
SMILESC=CC(=O)N1CCC(C(=O)N(C)Cc2nnc3n2CC(C(F)(F)F)CC3)CC1
InChIInChI=1S/C18H24F3N5O2/c1-3-16(27)25-8-6-12(7-9-25)17(28)24(2)11-15-23-22-14-5-4-13(10-26(14)15)18(19,20)21/h3,12-13H,1,4-11H2,2H3
InChIKeyOAGWJUPNVISTKI-UHFFFAOYSA-N
MW399.42 g/mol
LogP1.79
Rot. Bonds4

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

N-methyl-1-prop-2-enoyl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]piperidine-4-carboxamide (PubChem CID 166408737) has the molecular formula C18H24F3N5O2 and a molecular weight of 399.42 g/mol. Its IUPAC name is N-methyl-1-prop-2-enoyl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-methyl-1-prop-2-enoyl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]piperidine-4-carboxamide
PubChem CID166408737
Molecular FormulaC18H24F3N5O2
Molecular Weight399.42 g/mol
Exact Mass399.19
IUPAC NameN-methyl-1-prop-2-enoyl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]piperidine-4-carboxamide
SMILESC=CC(=O)N1CCC(C(=O)N(C)Cc2nnc3n2CC(C(F)(F)F)CC3)CC1
InChIInChI=1S/C18H24F3N5O2/c1-3-16(27)25-8-6-12(7-9-25)17(28)24(2)11-15-23-22-14-5-4-13(10-26(14)15)18(19,20)21/h3,12-13H,1,4-11H2,2H3
InChIKeyOAGWJUPNVISTKI-UHFFFAOYSA-N
XLogP1.79
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-prop-2-enoyl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]piperidine-4-carboxamide?
The IUPAC name of N-methyl-1-prop-2-enoyl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]piperidine-4-carboxamide (CID 166408737) is N-methyl-1-prop-2-enoyl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-methyl-1-prop-2-enoyl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]piperidine-4-carboxamide?
The canonical SMILES for N-methyl-1-prop-2-enoyl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]piperidine-4-carboxamide is C=CC(=O)N1CCC(C(=O)N(C)Cc2nnc3n2CC(C(F)(F)F)CC3)CC1.
What is the InChIKey of N-methyl-1-prop-2-enoyl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]piperidine-4-carboxamide?
The InChIKey is OAGWJUPNVISTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N5O2/c1-3-16(27)25-8-6-12(7-9-25)17(28)24(2)11-15-23-22-14-5-4-13(10-26(14)15)18(19,20)21/h3,12-13H,1,4-11H2,2H3.
What are the key properties of N-methyl-1-prop-2-enoyl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]piperidine-4-carboxamide?
N-methyl-1-prop-2-enoyl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]piperidine-4-carboxamide has a molecular weight of 399.42 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-prop-2-enoyl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 166408737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).