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

C17H22F3N5O2 — CID 166421474

IUPACN-methyl-2-(1-prop-2-enoylazetidin-3-yl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]acetamide
SMILESC=CC(=O)N1CC(CC(=O)N(C)Cc2nnc3n2CC(C(F)(F)F)CC3)C1
InChIInChI=1S/C17H22F3N5O2/c1-3-15(26)24-7-11(8-24)6-16(27)23(2)10-14-22-21-13-5-4-12(9-25(13)14)17(18,19)20/h3,11-12H,1,4-10H2,2H3
InChIKeyPQODVXFVHOSFNH-UHFFFAOYSA-N
MW385.39 g/mol
LogP1.40
Rot. Bonds5

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

N-methyl-2-(1-prop-2-enoylazetidin-3-yl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]acetamide (PubChem CID 166421474) has the molecular formula C17H22F3N5O2 and a molecular weight of 385.39 g/mol. Its IUPAC name is N-methyl-2-(1-prop-2-enoylazetidin-3-yl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-methyl-2-(1-prop-2-enoylazetidin-3-yl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]acetamide
PubChem CID166421474
Molecular FormulaC17H22F3N5O2
Molecular Weight385.39 g/mol
Exact Mass385.17
IUPAC NameN-methyl-2-(1-prop-2-enoylazetidin-3-yl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]acetamide
SMILESC=CC(=O)N1CC(CC(=O)N(C)Cc2nnc3n2CC(C(F)(F)F)CC3)C1
InChIInChI=1S/C17H22F3N5O2/c1-3-15(26)24-7-11(8-24)6-16(27)23(2)10-14-22-21-13-5-4-12(9-25(13)14)17(18,19)20/h3,11-12H,1,4-10H2,2H3
InChIKeyPQODVXFVHOSFNH-UHFFFAOYSA-N
XLogP1.40
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 51.40
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-2-(1-prop-2-enoylazetidin-3-yl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]acetamide?
The IUPAC name of N-methyl-2-(1-prop-2-enoylazetidin-3-yl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]acetamide (CID 166421474) is N-methyl-2-(1-prop-2-enoylazetidin-3-yl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]acetamide.
What is the SMILES notation for N-methyl-2-(1-prop-2-enoylazetidin-3-yl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]acetamide?
The canonical SMILES for N-methyl-2-(1-prop-2-enoylazetidin-3-yl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]acetamide is C=CC(=O)N1CC(CC(=O)N(C)Cc2nnc3n2CC(C(F)(F)F)CC3)C1.
What is the InChIKey of N-methyl-2-(1-prop-2-enoylazetidin-3-yl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]acetamide?
The InChIKey is PQODVXFVHOSFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5O2/c1-3-15(26)24-7-11(8-24)6-16(27)23(2)10-14-22-21-13-5-4-12(9-25(13)14)17(18,19)20/h3,11-12H,1,4-10H2,2H3.
What are the key properties of N-methyl-2-(1-prop-2-enoylazetidin-3-yl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]acetamide?
N-methyl-2-(1-prop-2-enoylazetidin-3-yl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]acetamide has a molecular weight of 385.39 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(1-prop-2-enoylazetidin-3-yl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]acetamide is sourced from PubChem (CID 166421474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).