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

C24H22F3N5O3 — CID 134164654

IUPAC4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-[3-(trifluoromethoxy)phenyl]quinoline-7-carboxamide
SMILESCCOc1cc(-c2cccc(OC(F)(F)F)c2)nc2cc(C(=O)NCCCc3ncn[nH]3)ccc12
InChIInChI=1S/C24H22F3N5O3/c1-2-34-21-13-19(15-5-3-6-17(11-15)35-24(25,26)27)31-20-12-16(8-9-18(20)21)23(33)28-10-4-7-22-29-14-30-32-22/h3,5-6,8-9,11-14H,2,4,7,10H2,1H3,(H,28,33)(H,29,30,32)
InChIKeyGNBRCNYCHYONEU-UHFFFAOYSA-N
MW485.47 g/mol
LogP4.68
Rot. Bonds9

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

4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-[3-(trifluoromethoxy)phenyl]quinoline-7-carboxamide (PubChem CID 134164654) has the molecular formula C24H22F3N5O3 and a molecular weight of 485.47 g/mol. Its IUPAC name is 4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-[3-(trifluoromethoxy)phenyl]quinoline-7-carboxamide.

Molecular Properties

Compound Name4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-[3-(trifluoromethoxy)phenyl]quinoline-7-carboxamide
PubChem CID134164654
Molecular FormulaC24H22F3N5O3
Molecular Weight485.47 g/mol
Exact Mass485.17
IUPAC Name4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-[3-(trifluoromethoxy)phenyl]quinoline-7-carboxamide
SMILESCCOc1cc(-c2cccc(OC(F)(F)F)c2)nc2cc(C(=O)NCCCc3ncn[nH]3)ccc12
InChIInChI=1S/C24H22F3N5O3/c1-2-34-21-13-19(15-5-3-6-17(11-15)35-24(25,26)27)31-20-12-16(8-9-18(20)21)23(33)28-10-4-7-22-29-14-30-32-22/h3,5-6,8-9,11-14H,2,4,7,10H2,1H3,(H,28,33)(H,29,30,32)
InChIKeyGNBRCNYCHYONEU-UHFFFAOYSA-N
XLogP4.68
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 54.68
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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Related Compounds

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CID 71247229
CID 71247229
CID 71250306
CID 71250306
CID 71250402
CID 71250402
CID 71529035
CID 71529035
CID 71529170
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CID 122423941
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CID 122423992
CID 122423992

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-[3-(trifluoromethoxy)phenyl]quinoline-7-carboxamide?
The IUPAC name of 4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-[3-(trifluoromethoxy)phenyl]quinoline-7-carboxamide (CID 134164654) is 4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-[3-(trifluoromethoxy)phenyl]quinoline-7-carboxamide.
What is the SMILES notation for 4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-[3-(trifluoromethoxy)phenyl]quinoline-7-carboxamide?
The canonical SMILES for 4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-[3-(trifluoromethoxy)phenyl]quinoline-7-carboxamide is CCOc1cc(-c2cccc(OC(F)(F)F)c2)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-[3-(trifluoromethoxy)phenyl]quinoline-7-carboxamide?
The InChIKey is GNBRCNYCHYONEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O3/c1-2-34-21-13-19(15-5-3-6-17(11-15)35-24(25,26)27)31-20-12-16(8-9-18(20)21)23(33)28-10-4-7-22-29-14-30-32-22/h3,5-6,8-9,11-14H,2,4,7,10H2,1H3,(H,28,33)(H,29,30,32).
What are the key properties of 4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-[3-(trifluoromethoxy)phenyl]quinoline-7-carboxamide?
4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-[3-(trifluoromethoxy)phenyl]quinoline-7-carboxamide has a molecular weight of 485.47 g/mol, XLogP of 4.68, 9 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-[3-(trifluoromethoxy)phenyl]quinoline-7-carboxamide is sourced from PubChem (CID 134164654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).