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

C24H24FN5O3 — CID 122423941

IUPAC2-(4-fluorophenyl)-4-(2-methoxyethoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide
SMILESCOCCOc1cc(-c2ccc(F)cc2)nc2cc(C(=O)NCCCc3ncn[nH]3)ccc12
InChIInChI=1S/C24H24FN5O3/c1-32-11-12-33-22-14-20(16-4-7-18(25)8-5-16)29-21-13-17(6-9-19(21)22)24(31)26-10-2-3-23-27-15-28-30-23/h4-9,13-15H,2-3,10-12H2,1H3,(H,26,31)(H,27,28,30)
InChIKeyHAHMLGMKSURPEP-UHFFFAOYSA-N
MW449.49 g/mol
LogP3.55
Rot. Bonds10

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

2-(4-fluorophenyl)-4-(2-methoxyethoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide (PubChem CID 122423941) has the molecular formula C24H24FN5O3 and a molecular weight of 449.49 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-(2-methoxyethoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-(2-methoxyethoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide
PubChem CID122423941
Molecular FormulaC24H24FN5O3
Molecular Weight449.49 g/mol
Exact Mass449.19
IUPAC Name2-(4-fluorophenyl)-4-(2-methoxyethoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide
SMILESCOCCOc1cc(-c2ccc(F)cc2)nc2cc(C(=O)NCCCc3ncn[nH]3)ccc12
InChIInChI=1S/C24H24FN5O3/c1-32-11-12-33-22-14-20(16-4-7-18(25)8-5-16)29-21-13-17(6-9-19(21)22)24(31)26-10-2-3-23-27-15-28-30-23/h4-9,13-15H,2-3,10-12H2,1H3,(H,26,31)(H,27,28,30)
InChIKeyHAHMLGMKSURPEP-UHFFFAOYSA-N
XLogP3.55
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 53.55
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 2-(4-fluorophenyl)-4-(2-methoxyethoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-4-(2-methoxyethoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide (CID 122423941) is 2-(4-fluorophenyl)-4-(2-methoxyethoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-4-(2-methoxyethoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-4-(2-methoxyethoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide is COCCOc1cc(-c2ccc(F)cc2)nc2cc(C(=O)NCCCc3ncn[nH]3)ccc12.
What is the InChIKey of 2-(4-fluorophenyl)-4-(2-methoxyethoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide?
The InChIKey is HAHMLGMKSURPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O3/c1-32-11-12-33-22-14-20(16-4-7-18(25)8-5-16)29-21-13-17(6-9-19(21)22)24(31)26-10-2-3-23-27-15-28-30-23/h4-9,13-15H,2-3,10-12H2,1H3,(H,26,31)(H,27,28,30).
What are the key properties of 2-(4-fluorophenyl)-4-(2-methoxyethoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide?
2-(4-fluorophenyl)-4-(2-methoxyethoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide has a molecular weight of 449.49 g/mol, XLogP of 3.55, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-(2-methoxyethoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide is sourced from PubChem (CID 122423941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).