1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]triazole-4-carboxamide

C26H25F5N6O4 — CID 87800251

IUPAC1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]triazole-4-carboxamide
SMILESO=C(NCC(F)(F)F)c1ccc(-n2cc(C(=O)NCCc3c[nH]c4cc(F)ccc34)nn2)c(OCCOCCF)c1
InChIInChI=1S/C26H25F5N6O4/c27-6-8-40-9-10-41-23-11-16(24(38)34-15-26(29,30)31)1-4-22(23)37-14-21(35-36-37)25(39)32-7-5-17-13-33-20-12-18(28)2-3-19(17)20/h1-4,11-14,33H,5-10,15H2,(H,32,39)(H,34,38)
InChIKeySNKUDLHGVMAVTF-UHFFFAOYSA-N
MW580.51 g/mol
LogP3.52
Rot. Bonds13

About 1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]triazole-4-carboxamide

1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]triazole-4-carboxamide (PubChem CID 87800251) has the molecular formula C26H25F5N6O4 and a molecular weight of 580.51 g/mol. Its IUPAC name is 1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]triazole-4-carboxamide
PubChem CID87800251
Molecular FormulaC26H25F5N6O4
Molecular Weight580.51 g/mol
Exact Mass580.19
IUPAC Name1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]triazole-4-carboxamide
SMILESO=C(NCC(F)(F)F)c1ccc(-n2cc(C(=O)NCCc3c[nH]c4cc(F)ccc34)nn2)c(OCCOCCF)c1
InChIInChI=1S/C26H25F5N6O4/c27-6-8-40-9-10-41-23-11-16(24(38)34-15-26(29,30)31)1-4-22(23)37-14-21(35-36-37)25(39)32-7-5-17-13-33-20-12-18(28)2-3-19(17)20/h1-4,11-14,33H,5-10,15H2,(H,32,39)(H,34,38)
InChIKeySNKUDLHGVMAVTF-UHFFFAOYSA-N
XLogP3.52
TPSA123.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.51
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]triazole-4-carboxamide?
The IUPAC name of 1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]triazole-4-carboxamide (CID 87800251) is 1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]triazole-4-carboxamide?
The canonical SMILES for 1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]triazole-4-carboxamide is O=C(NCC(F)(F)F)c1ccc(-n2cc(C(=O)NCCc3c[nH]c4cc(F)ccc34)nn2)c(OCCOCCF)c1.
What is the InChIKey of 1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]triazole-4-carboxamide?
The InChIKey is SNKUDLHGVMAVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F5N6O4/c27-6-8-40-9-10-41-23-11-16(24(38)34-15-26(29,30)31)1-4-22(23)37-14-21(35-36-37)25(39)32-7-5-17-13-33-20-12-18(28)2-3-19(17)20/h1-4,11-14,33H,5-10,15H2,(H,32,39)(H,34,38).
What are the key properties of 1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]triazole-4-carboxamide?
1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]triazole-4-carboxamide has a molecular weight of 580.51 g/mol, XLogP of 3.52, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]triazole-4-carboxamide is sourced from PubChem (CID 87800251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).