1-[2-(6-fluorohexoxy)-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-(2-pyridin-2-ylethyl)triazole-4-carboxamide

C25H28F4N6O3 — CID 69369678

IUPAC1-[2-(6-fluorohexoxy)-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-(2-pyridin-2-ylethyl)triazole-4-carboxamide
SMILESO=C(NCC(F)(F)F)c1ccc(-n2cc(C(=O)NCCc3ccccn3)nn2)c(OCCCCCCF)c1
InChIInChI=1S/C25H28F4N6O3/c26-11-4-1-2-6-14-38-22-15-18(23(36)32-17-25(27,28)29)8-9-21(22)35-16-20(33-34-35)24(37)31-13-10-19-7-3-5-12-30-19/h3,5,7-9,12,15-16H,1-2,4,6,10-11,13-14,17H2,(H,31,37)(H,32,36)
InChIKeyPDRYJHCSFPQXBY-UHFFFAOYSA-N
MW536.53 g/mol
LogP3.84
Rot. Bonds14

About 1-[2-(6-fluorohexoxy)-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-(2-pyridin-2-ylethyl)triazole-4-carboxamide

1-[2-(6-fluorohexoxy)-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-(2-pyridin-2-ylethyl)triazole-4-carboxamide (PubChem CID 69369678) has the molecular formula C25H28F4N6O3 and a molecular weight of 536.53 g/mol. Its IUPAC name is 1-[2-(6-fluorohexoxy)-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-(2-pyridin-2-ylethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-(6-fluorohexoxy)-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-(2-pyridin-2-ylethyl)triazole-4-carboxamide
PubChem CID69369678
Molecular FormulaC25H28F4N6O3
Molecular Weight536.53 g/mol
Exact Mass536.22
IUPAC Name1-[2-(6-fluorohexoxy)-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-(2-pyridin-2-ylethyl)triazole-4-carboxamide
SMILESO=C(NCC(F)(F)F)c1ccc(-n2cc(C(=O)NCCc3ccccn3)nn2)c(OCCCCCCF)c1
InChIInChI=1S/C25H28F4N6O3/c26-11-4-1-2-6-14-38-22-15-18(23(36)32-17-25(27,28)29)8-9-21(22)35-16-20(33-34-35)24(37)31-13-10-19-7-3-5-12-30-19/h3,5,7-9,12,15-16H,1-2,4,6,10-11,13-14,17H2,(H,31,37)(H,32,36)
InChIKeyPDRYJHCSFPQXBY-UHFFFAOYSA-N
XLogP3.84
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.53
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[2-(6-fluorohexoxy)-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-(2-pyridin-2-ylethyl)triazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclopentyl-1-[2-(6-fluorohexoxy)-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
CID 69369215
4-[4-(1,1-dihydroxy-1,3-thiazolidine-3-carbonyl)triazol-1-yl]-3-(6-fluorohexoxy)-N-(2,2,2-trifluoroethyl)benzamide
CID 69393217
N-[(2,6-difluorophenyl)methyl]-1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
CID 87799992
1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[(5-methylpyrazin-2-yl)methyl]triazole-4-carboxamide
CID 87800170
1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]triazole-4-carboxamide
CID 69369802
1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]triazole-4-carboxamide
CID 87799945
1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-(1-hydroxypropan-2-yl)triazole-4-carboxamide
CID 69369769
N-(1-adamantyl)-1-[2-pent-4-enoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
CID 69369118
N-benzyl-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]triazole-4-carboxamide
CID 87800448
5-(5-fluoropentyl)-N-(pyridin-2-ylmethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 87800215
1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 87800807
2-(hydroxymethyl)-N-(2-pyridin-2-ylethyl)pyridine-4-carboxamide
CID 115116136

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-fluorohexoxy)-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-(2-pyridin-2-ylethyl)triazole-4-carboxamide?
The IUPAC name of 1-[2-(6-fluorohexoxy)-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-(2-pyridin-2-ylethyl)triazole-4-carboxamide (CID 69369678) is 1-[2-(6-fluorohexoxy)-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-(2-pyridin-2-ylethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[2-(6-fluorohexoxy)-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-(2-pyridin-2-ylethyl)triazole-4-carboxamide?
The canonical SMILES for 1-[2-(6-fluorohexoxy)-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-(2-pyridin-2-ylethyl)triazole-4-carboxamide is O=C(NCC(F)(F)F)c1ccc(-n2cc(C(=O)NCCc3ccccn3)nn2)c(OCCCCCCF)c1.
What is the InChIKey of 1-[2-(6-fluorohexoxy)-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-(2-pyridin-2-ylethyl)triazole-4-carboxamide?
The InChIKey is PDRYJHCSFPQXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F4N6O3/c26-11-4-1-2-6-14-38-22-15-18(23(36)32-17-25(27,28)29)8-9-21(22)35-16-20(33-34-35)24(37)31-13-10-19-7-3-5-12-30-19/h3,5,7-9,12,15-16H,1-2,4,6,10-11,13-14,17H2,(H,31,37)(H,32,36).
What are the key properties of 1-[2-(6-fluorohexoxy)-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-(2-pyridin-2-ylethyl)triazole-4-carboxamide?
1-[2-(6-fluorohexoxy)-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-(2-pyridin-2-ylethyl)triazole-4-carboxamide has a molecular weight of 536.53 g/mol, XLogP of 3.84, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-fluorohexoxy)-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-(2-pyridin-2-ylethyl)triazole-4-carboxamide is sourced from PubChem (CID 69369678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).