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

C18H21F3N4O — CID 119104844

IUPAC2-phenyl-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]butanamide
SMILESCCC(C(=O)NCc1nnc2n1CCC(C(F)(F)F)C2)c1ccccc1
InChIInChI=1S/C18H21F3N4O/c1-2-14(12-6-4-3-5-7-12)17(26)22-11-16-24-23-15-10-13(18(19,20)21)8-9-25(15)16/h3-7,13-14H,2,8-11H2,1H3,(H,22,26)
InChIKeyRLLBETBTOYUSDK-UHFFFAOYSA-N
MW366.39 g/mol
LogP3.21
Rot. Bonds5

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

2-phenyl-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]butanamide (PubChem CID 119104844) has the molecular formula C18H21F3N4O and a molecular weight of 366.39 g/mol. Its IUPAC name is 2-phenyl-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]butanamide.

Molecular Properties

Compound Name2-phenyl-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]butanamide
PubChem CID119104844
Molecular FormulaC18H21F3N4O
Molecular Weight366.39 g/mol
Exact Mass366.17
IUPAC Name2-phenyl-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]butanamide
SMILESCCC(C(=O)NCc1nnc2n1CCC(C(F)(F)F)C2)c1ccccc1
InChIInChI=1S/C18H21F3N4O/c1-2-14(12-6-4-3-5-7-12)17(26)22-11-16-24-23-15-10-13(18(19,20)21)8-9-25(15)16/h3-7,13-14H,2,8-11H2,1H3,(H,22,26)
InChIKeyRLLBETBTOYUSDK-UHFFFAOYSA-N
XLogP3.21
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]butanamide?
The IUPAC name of 2-phenyl-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]butanamide (CID 119104844) is 2-phenyl-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]butanamide.
What is the SMILES notation for 2-phenyl-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]butanamide?
The canonical SMILES for 2-phenyl-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]butanamide is CCC(C(=O)NCc1nnc2n1CCC(C(F)(F)F)C2)c1ccccc1.
What is the InChIKey of 2-phenyl-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]butanamide?
The InChIKey is RLLBETBTOYUSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O/c1-2-14(12-6-4-3-5-7-12)17(26)22-11-16-24-23-15-10-13(18(19,20)21)8-9-25(15)16/h3-7,13-14H,2,8-11H2,1H3,(H,22,26).
What are the key properties of 2-phenyl-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]butanamide?
2-phenyl-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]butanamide has a molecular weight of 366.39 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]butanamide is sourced from PubChem (CID 119104844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).