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

C26H28F2N6O4 — CID 87800757

IUPAC1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]triazole-4-carboxamide
SMILESCCNC(=O)c1ccc(-n2cc(C(=O)NCCc3c[nH]c4cc(F)ccc34)nn2)c(OCCOCCF)c1
InChIInChI=1S/C26H28F2N6O4/c1-2-29-25(35)17-3-6-23(24(13-17)38-12-11-37-10-8-27)34-16-22(32-33-34)26(36)30-9-7-18-15-31-21-14-19(28)4-5-20(18)21/h3-6,13-16,31H,2,7-12H2,1H3,(H,29,35)(H,30,36)
InChIKeySKJIXXDHCNPYKK-UHFFFAOYSA-N
MW526.54 g/mol
LogP2.97
Rot. Bonds13

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

1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]triazole-4-carboxamide (PubChem CID 87800757) has the molecular formula C26H28F2N6O4 and a molecular weight of 526.54 g/mol. Its IUPAC name is 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]triazole-4-carboxamide
PubChem CID87800757
Molecular FormulaC26H28F2N6O4
Molecular Weight526.54 g/mol
Exact Mass526.21
IUPAC Name1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]triazole-4-carboxamide
SMILESCCNC(=O)c1ccc(-n2cc(C(=O)NCCc3c[nH]c4cc(F)ccc34)nn2)c(OCCOCCF)c1
InChIInChI=1S/C26H28F2N6O4/c1-2-29-25(35)17-3-6-23(24(13-17)38-12-11-37-10-8-27)34-16-22(32-33-34)26(36)30-9-7-18-15-31-21-14-19(28)4-5-20(18)21/h3-6,13-16,31H,2,7-12H2,1H3,(H,29,35)(H,30,36)
InChIKeySKJIXXDHCNPYKK-UHFFFAOYSA-N
XLogP2.97
TPSA123.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.54
LogP ≤ 52.97
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-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]triazole-4-carboxamide?
The IUPAC name of 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]triazole-4-carboxamide (CID 87800757) is 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]triazole-4-carboxamide?
The canonical SMILES for 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]triazole-4-carboxamide is CCNC(=O)c1ccc(-n2cc(C(=O)NCCc3c[nH]c4cc(F)ccc34)nn2)c(OCCOCCF)c1.
What is the InChIKey of 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]triazole-4-carboxamide?
The InChIKey is SKJIXXDHCNPYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6O4/c1-2-29-25(35)17-3-6-23(24(13-17)38-12-11-37-10-8-27)34-16-22(32-33-34)26(36)30-9-7-18-15-31-21-14-19(28)4-5-20(18)21/h3-6,13-16,31H,2,7-12H2,1H3,(H,29,35)(H,30,36).
What are the key properties of 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]triazole-4-carboxamide?
1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]triazole-4-carboxamide has a molecular weight of 526.54 g/mol, XLogP of 2.97, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]triazole-4-carboxamide is sourced from PubChem (CID 87800757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).