4-ethoxy-2-(4-fluorophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide

C23H22FN5O2 — CID 122431382

IUPAC4-ethoxy-2-(4-fluorophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide
SMILESCCOc1cc(-c2ccc(F)cc2)nc2cc(C(=O)NCCCc3ncn[nH]3)ccc12
InChIInChI=1S/C23H22FN5O2/c1-2-31-21-13-19(15-5-8-17(24)9-6-15)28-20-12-16(7-10-18(20)21)23(30)25-11-3-4-22-26-14-27-29-22/h5-10,12-14H,2-4,11H2,1H3,(H,25,30)(H,26,27,29)
InChIKeyYHMSPDDEBIEUQS-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.92
Rot. Bonds8

About 4-ethoxy-2-(4-fluorophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide

4-ethoxy-2-(4-fluorophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide (PubChem CID 122431382) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is 4-ethoxy-2-(4-fluorophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide.

Molecular Properties

Compound Name4-ethoxy-2-(4-fluorophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide
PubChem CID122431382
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC Name4-ethoxy-2-(4-fluorophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide
SMILESCCOc1cc(-c2ccc(F)cc2)nc2cc(C(=O)NCCCc3ncn[nH]3)ccc12
InChIInChI=1S/C23H22FN5O2/c1-2-31-21-13-19(15-5-8-17(24)9-6-15)28-20-12-16(7-10-18(20)21)23(30)25-11-3-4-22-26-14-27-29-22/h5-10,12-14H,2-4,11H2,1H3,(H,25,30)(H,26,27,29)
InChIKeyYHMSPDDEBIEUQS-UHFFFAOYSA-N
XLogP3.92
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-ethoxy-2-(4-fluorophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide?
The IUPAC name of 4-ethoxy-2-(4-fluorophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide (CID 122431382) is 4-ethoxy-2-(4-fluorophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide.
What is the SMILES notation for 4-ethoxy-2-(4-fluorophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide?
The canonical SMILES for 4-ethoxy-2-(4-fluorophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide is CCOc1cc(-c2ccc(F)cc2)nc2cc(C(=O)NCCCc3ncn[nH]3)ccc12.
What is the InChIKey of 4-ethoxy-2-(4-fluorophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide?
The InChIKey is YHMSPDDEBIEUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2/c1-2-31-21-13-19(15-5-8-17(24)9-6-15)28-20-12-16(7-10-18(20)21)23(30)25-11-3-4-22-26-14-27-29-22/h5-10,12-14H,2-4,11H2,1H3,(H,25,30)(H,26,27,29).
What are the key properties of 4-ethoxy-2-(4-fluorophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide?
4-ethoxy-2-(4-fluorophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide has a molecular weight of 419.46 g/mol, XLogP of 3.92, 8 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-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide is sourced from PubChem (CID 122431382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).