4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-[6-(trifluoromethyl)-3-pyridinyl]quinoline-7-carboxamide

C23H21F3N6O2 — CID 134164656

IUPAC4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-[6-(trifluoromethyl)-3-pyridinyl]quinoline-7-carboxamide
SMILESCCOc1cc(-c2ccc(C(F)(F)F)nc2)nc2cc(C(=O)NCCCc3ncn[nH]3)ccc12
InChIInChI=1S/C23H21F3N6O2/c1-2-34-19-11-17(15-6-8-20(28-12-15)23(24,25)26)31-18-10-14(5-7-16(18)19)22(33)27-9-3-4-21-29-13-30-32-21/h5-8,10-13H,2-4,9H2,1H3,(H,27,33)(H,29,30,32)
InChIKeyXJRYHFWLWOUEEG-UHFFFAOYSA-N
MW470.46 g/mol
LogP4.20
Rot. Bonds8

About 4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-[6-(trifluoromethyl)-3-pyridinyl]quinoline-7-carboxamide

4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-[6-(trifluoromethyl)-3-pyridinyl]quinoline-7-carboxamide (PubChem CID 134164656) has the molecular formula C23H21F3N6O2 and a molecular weight of 470.46 g/mol. Its IUPAC name is 4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-[6-(trifluoromethyl)-3-pyridinyl]quinoline-7-carboxamide.

Molecular Properties

Compound Name4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-[6-(trifluoromethyl)-3-pyridinyl]quinoline-7-carboxamide
PubChem CID134164656
Molecular FormulaC23H21F3N6O2
Molecular Weight470.46 g/mol
Exact Mass470.17
IUPAC Name4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-[6-(trifluoromethyl)-3-pyridinyl]quinoline-7-carboxamide
SMILESCCOc1cc(-c2ccc(C(F)(F)F)nc2)nc2cc(C(=O)NCCCc3ncn[nH]3)ccc12
InChIInChI=1S/C23H21F3N6O2/c1-2-34-19-11-17(15-6-8-20(28-12-15)23(24,25)26)31-18-10-14(5-7-16(18)19)22(33)27-9-3-4-21-29-13-30-32-21/h5-8,10-13H,2-4,9H2,1H3,(H,27,33)(H,29,30,32)
InChIKeyXJRYHFWLWOUEEG-UHFFFAOYSA-N
XLogP4.20
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.46
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-[6-(trifluoromethyl)-3-pyridinyl]quinoline-7-carboxamide?
The IUPAC name of 4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-[6-(trifluoromethyl)-3-pyridinyl]quinoline-7-carboxamide (CID 134164656) is 4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-[6-(trifluoromethyl)-3-pyridinyl]quinoline-7-carboxamide.
What is the SMILES notation for 4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-[6-(trifluoromethyl)-3-pyridinyl]quinoline-7-carboxamide?
The canonical SMILES for 4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-[6-(trifluoromethyl)-3-pyridinyl]quinoline-7-carboxamide is CCOc1cc(-c2ccc(C(F)(F)F)nc2)nc2cc(C(=O)NCCCc3ncn[nH]3)ccc12.
What is the InChIKey of 4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-[6-(trifluoromethyl)-3-pyridinyl]quinoline-7-carboxamide?
The InChIKey is XJRYHFWLWOUEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O2/c1-2-34-19-11-17(15-6-8-20(28-12-15)23(24,25)26)31-18-10-14(5-7-16(18)19)22(33)27-9-3-4-21-29-13-30-32-21/h5-8,10-13H,2-4,9H2,1H3,(H,27,33)(H,29,30,32).
What are the key properties of 4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-[6-(trifluoromethyl)-3-pyridinyl]quinoline-7-carboxamide?
4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-[6-(trifluoromethyl)-3-pyridinyl]quinoline-7-carboxamide has a molecular weight of 470.46 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-[6-(trifluoromethyl)-3-pyridinyl]quinoline-7-carboxamide is sourced from PubChem (CID 134164656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).