N-[(1S)-2-methyl-1-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]-4-phenoxybutanamide

C21H23F3N4O2 — CID 44765662

IUPACN-[(1S)-2-methyl-1-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]-4-phenoxybutanamide
SMILESCC(C)[C@H](NC(=O)CCCOc1ccccc1)c1nnc2c(C(F)(F)F)cccn12
InChIInChI=1S/C21H23F3N4O2/c1-14(2)18(25-17(29)11-7-13-30-15-8-4-3-5-9-15)20-27-26-19-16(21(22,23)24)10-6-12-28(19)20/h3-6,8-10,12,14,18H,7,11,13H2,1-2H3,(H,25,29)/t18-/m0/s1
InChIKeyPMFFTNOQCHJMBT-SFHVURJKSA-N
MW420.44 g/mol
LogP4.42
Rot. Bonds8

About N-[(1S)-2-methyl-1-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]-4-phenoxybutanamide

N-[(1S)-2-methyl-1-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]-4-phenoxybutanamide (PubChem CID 44765662) has the molecular formula C21H23F3N4O2 and a molecular weight of 420.44 g/mol. Its IUPAC name is N-[(1S)-2-methyl-1-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]-4-phenoxybutanamide.

Molecular Properties

Compound NameN-[(1S)-2-methyl-1-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]-4-phenoxybutanamide
PubChem CID44765662
Molecular FormulaC21H23F3N4O2
Molecular Weight420.44 g/mol
Exact Mass420.18
IUPAC NameN-[(1S)-2-methyl-1-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]-4-phenoxybutanamide
SMILESCC(C)[C@H](NC(=O)CCCOc1ccccc1)c1nnc2c(C(F)(F)F)cccn12
InChIInChI=1S/C21H23F3N4O2/c1-14(2)18(25-17(29)11-7-13-30-15-8-4-3-5-9-15)20-27-26-19-16(21(22,23)24)10-6-12-28(19)20/h3-6,8-10,12,14,18H,7,11,13H2,1-2H3,(H,25,29)/t18-/m0/s1
InChIKeyPMFFTNOQCHJMBT-SFHVURJKSA-N
XLogP4.42
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethylphenoxy)-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
CID 7711146
N-[8-(4-ethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
CID 70929300
(6-Ethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)(4-(2-(trifluoromethyl)phenyl)piperidin-1-yl)methanone
CID 118872320
US10246466, Example 45
CID 124166793
US20240025908, Example 23
CID 170680057
US20240025908, Example 20
CID 170680059
US20240025908, Example 21
CID 170680065
US20240025908, Example 7
CID 170680071
US20240025908, Example 6
CID 170680075
N-[2-(4-methoxyphenyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 3669186
4-(2,4-dichlorophenoxy)-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
CID 7711821
N-(4-ethoxyphenyl)-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
CID 20903694

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-methyl-1-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]-4-phenoxybutanamide?
The IUPAC name of N-[(1S)-2-methyl-1-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]-4-phenoxybutanamide (CID 44765662) is N-[(1S)-2-methyl-1-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]-4-phenoxybutanamide.
What is the SMILES notation for N-[(1S)-2-methyl-1-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]-4-phenoxybutanamide?
The canonical SMILES for N-[(1S)-2-methyl-1-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]-4-phenoxybutanamide is CC(C)[C@H](NC(=O)CCCOc1ccccc1)c1nnc2c(C(F)(F)F)cccn12.
What is the InChIKey of N-[(1S)-2-methyl-1-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]-4-phenoxybutanamide?
The InChIKey is PMFFTNOQCHJMBT-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23F3N4O2/c1-14(2)18(25-17(29)11-7-13-30-15-8-4-3-5-9-15)20-27-26-19-16(21(22,23)24)10-6-12-28(19)20/h3-6,8-10,12,14,18H,7,11,13H2,1-2H3,(H,25,29)/t18-/m0/s1.
What are the key properties of N-[(1S)-2-methyl-1-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]-4-phenoxybutanamide?
N-[(1S)-2-methyl-1-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]-4-phenoxybutanamide has a molecular weight of 420.44 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-methyl-1-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]-4-phenoxybutanamide is sourced from PubChem (CID 44765662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).