4-ethoxy-2-(4-fluoro-2-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-7-carboxamide

C23H22FN5O3 — CID 122431395

IUPAC4-ethoxy-2-(4-fluoro-2-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-7-carboxamide
SMILESCCOc1cc(-c2ccc(F)cc2OC)nc2cc(C(=O)NCCc3ncn[nH]3)ccc12
InChIInChI=1S/C23H22FN5O3/c1-3-32-21-12-19(16-7-5-15(24)11-20(16)31-2)28-18-10-14(4-6-17(18)21)23(30)25-9-8-22-26-13-27-29-22/h4-7,10-13H,3,8-9H2,1-2H3,(H,25,30)(H,26,27,29)
InChIKeyJXZWFEAQYKBQDF-UHFFFAOYSA-N
MW435.46 g/mol
LogP3.54
Rot. Bonds8

About 4-ethoxy-2-(4-fluoro-2-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-7-carboxamide

4-ethoxy-2-(4-fluoro-2-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-7-carboxamide (PubChem CID 122431395) has the molecular formula C23H22FN5O3 and a molecular weight of 435.46 g/mol. Its IUPAC name is 4-ethoxy-2-(4-fluoro-2-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-7-carboxamide.

Molecular Properties

Compound Name4-ethoxy-2-(4-fluoro-2-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-7-carboxamide
PubChem CID122431395
Molecular FormulaC23H22FN5O3
Molecular Weight435.46 g/mol
Exact Mass435.17
IUPAC Name4-ethoxy-2-(4-fluoro-2-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-7-carboxamide
SMILESCCOc1cc(-c2ccc(F)cc2OC)nc2cc(C(=O)NCCc3ncn[nH]3)ccc12
InChIInChI=1S/C23H22FN5O3/c1-3-32-21-12-19(16-7-5-15(24)11-20(16)31-2)28-18-10-14(4-6-17(18)21)23(30)25-9-8-22-26-13-27-29-22/h4-7,10-13H,3,8-9H2,1-2H3,(H,25,30)(H,26,27,29)
InChIKeyJXZWFEAQYKBQDF-UHFFFAOYSA-N
XLogP3.54
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-(4-fluoro-2-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-7-carboxamide?
The IUPAC name of 4-ethoxy-2-(4-fluoro-2-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-7-carboxamide (CID 122431395) is 4-ethoxy-2-(4-fluoro-2-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-7-carboxamide.
What is the SMILES notation for 4-ethoxy-2-(4-fluoro-2-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-7-carboxamide?
The canonical SMILES for 4-ethoxy-2-(4-fluoro-2-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-7-carboxamide is CCOc1cc(-c2ccc(F)cc2OC)nc2cc(C(=O)NCCc3ncn[nH]3)ccc12.
What is the InChIKey of 4-ethoxy-2-(4-fluoro-2-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-7-carboxamide?
The InChIKey is JXZWFEAQYKBQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O3/c1-3-32-21-12-19(16-7-5-15(24)11-20(16)31-2)28-18-10-14(4-6-17(18)21)23(30)25-9-8-22-26-13-27-29-22/h4-7,10-13H,3,8-9H2,1-2H3,(H,25,30)(H,26,27,29).
What are the key properties of 4-ethoxy-2-(4-fluoro-2-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-7-carboxamide?
4-ethoxy-2-(4-fluoro-2-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-7-carboxamide has a molecular weight of 435.46 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-(4-fluoro-2-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-7-carboxamide is sourced from PubChem (CID 122431395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).