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

C22H20FN5O2 — CID 122431389

IUPAC4-ethoxy-2-(4-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-7-carboxamide
SMILESCCOc1cc(-c2ccc(F)cc2)nc2cc(C(=O)NCCc3ncn[nH]3)ccc12
InChIInChI=1S/C22H20FN5O2/c1-2-30-20-12-18(14-3-6-16(23)7-4-14)27-19-11-15(5-8-17(19)20)22(29)24-10-9-21-25-13-26-28-21/h3-8,11-13H,2,9-10H2,1H3,(H,24,29)(H,25,26,28)
InChIKeyIJPAAFBLSXPXEY-UHFFFAOYSA-N
MW405.43 g/mol
LogP3.53
Rot. Bonds7

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

4-ethoxy-2-(4-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-7-carboxamide (PubChem CID 122431389) has the molecular formula C22H20FN5O2 and a molecular weight of 405.43 g/mol. Its IUPAC name is 4-ethoxy-2-(4-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-7-carboxamide.

Molecular Properties

Compound Name4-ethoxy-2-(4-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-7-carboxamide
PubChem CID122431389
Molecular FormulaC22H20FN5O2
Molecular Weight405.43 g/mol
Exact Mass405.16
IUPAC Name4-ethoxy-2-(4-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-7-carboxamide
SMILESCCOc1cc(-c2ccc(F)cc2)nc2cc(C(=O)NCCc3ncn[nH]3)ccc12
InChIInChI=1S/C22H20FN5O2/c1-2-30-20-12-18(14-3-6-16(23)7-4-14)27-19-11-15(5-8-17(19)20)22(29)24-10-9-21-25-13-26-28-21/h3-8,11-13H,2,9-10H2,1H3,(H,24,29)(H,25,26,28)
InChIKeyIJPAAFBLSXPXEY-UHFFFAOYSA-N
XLogP3.53
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-(4-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-7-carboxamide?
The IUPAC name of 4-ethoxy-2-(4-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-7-carboxamide (CID 122431389) is 4-ethoxy-2-(4-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-7-carboxamide.
What is the SMILES notation for 4-ethoxy-2-(4-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-7-carboxamide?
The canonical SMILES for 4-ethoxy-2-(4-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-7-carboxamide is CCOc1cc(-c2ccc(F)cc2)nc2cc(C(=O)NCCc3ncn[nH]3)ccc12.
What is the InChIKey of 4-ethoxy-2-(4-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-7-carboxamide?
The InChIKey is IJPAAFBLSXPXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O2/c1-2-30-20-12-18(14-3-6-16(23)7-4-14)27-19-11-15(5-8-17(19)20)22(29)24-10-9-21-25-13-26-28-21/h3-8,11-13H,2,9-10H2,1H3,(H,24,29)(H,25,26,28).
What are the key properties of 4-ethoxy-2-(4-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-7-carboxamide?
4-ethoxy-2-(4-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-7-carboxamide has a molecular weight of 405.43 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-(4-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-7-carboxamide is sourced from PubChem (CID 122431389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).