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

C24H22F3N5O2 — CID 134164655

IUPAC4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-[3-(trifluoromethyl)phenyl]quinoline-7-carboxamide
SMILESCCOc1cc(-c2cccc(C(F)(F)F)c2)nc2cc(C(=O)NCCCc3ncn[nH]3)ccc12
InChIInChI=1S/C24H22F3N5O2/c1-2-34-21-13-19(15-5-3-6-17(11-15)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)
InChIKeyAFDVFFWUOCHUFZ-UHFFFAOYSA-N
MW469.47 g/mol
LogP4.80
Rot. Bonds8

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

4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-[3-(trifluoromethyl)phenyl]quinoline-7-carboxamide (PubChem CID 134164655) has the molecular formula C24H22F3N5O2 and a molecular weight of 469.47 g/mol. Its IUPAC name is 4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-[3-(trifluoromethyl)phenyl]quinoline-7-carboxamide.

Molecular Properties

Compound Name4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-[3-(trifluoromethyl)phenyl]quinoline-7-carboxamide
PubChem CID134164655
Molecular FormulaC24H22F3N5O2
Molecular Weight469.47 g/mol
Exact Mass469.17
IUPAC Name4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-[3-(trifluoromethyl)phenyl]quinoline-7-carboxamide
SMILESCCOc1cc(-c2cccc(C(F)(F)F)c2)nc2cc(C(=O)NCCCc3ncn[nH]3)ccc12
InChIInChI=1S/C24H22F3N5O2/c1-2-34-21-13-19(15-5-3-6-17(11-15)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)
InChIKeyAFDVFFWUOCHUFZ-UHFFFAOYSA-N
XLogP4.80
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 54.80
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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Related Compounds

US11866436, Example 175
CID 164915296
2-(3-methoxyphenyl)-N-(1,2,4-triazol-4-yl)quinoline-4-carboxamide
CID 868804
N-[(2-methoxyphenyl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide
CID 137654557
N-[(S)-[4-(difluoromethoxy)phenyl]-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
CID 117975094
5-fluoro-N-[(R)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
CID 71247229
5-Fluoro-2-(3-fluoro-propylamino)-quinazoline-7-carboxylic acid [(S)-(3-fluoro-4-methoxy-phenyl)-(1-methyl-1H-pyrazol-4-yl)-methyl]-amide
CID 71247882
N-[[4-(difluoromethoxy)phenyl]-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
CID 71250306
5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(1,1,1-trifluoropropan-2-ylamino)quinazoline-7-carboxamide
CID 71250319
5-fluoro-N-[(S)-(4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
CID 71250340
5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[[(3R,4R)-3-fluorooxan-4-yl]amino]quinazoline-7-carboxamide
CID 71250402
N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
CID 71529034
5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
CID 71529035

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-[3-(trifluoromethyl)phenyl]quinoline-7-carboxamide?
The IUPAC name of 4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-[3-(trifluoromethyl)phenyl]quinoline-7-carboxamide (CID 134164655) is 4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-[3-(trifluoromethyl)phenyl]quinoline-7-carboxamide.
What is the SMILES notation for 4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-[3-(trifluoromethyl)phenyl]quinoline-7-carboxamide?
The canonical SMILES for 4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-[3-(trifluoromethyl)phenyl]quinoline-7-carboxamide is CCOc1cc(-c2cccc(C(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-(trifluoromethyl)phenyl]quinoline-7-carboxamide?
The InChIKey is AFDVFFWUOCHUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O2/c1-2-34-21-13-19(15-5-3-6-17(11-15)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-(trifluoromethyl)phenyl]quinoline-7-carboxamide?
4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-[3-(trifluoromethyl)phenyl]quinoline-7-carboxamide has a molecular weight of 469.47 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 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-(trifluoromethyl)phenyl]quinoline-7-carboxamide is sourced from PubChem (CID 134164655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).