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

C23H20F3N5O2 — CID 122431668

IUPACN-[2,2-difluoro-3-(1H-1,2,4-triazol-5-yl)propyl]-4-ethoxy-2-(4-fluorophenyl)quinoline-7-carboxamide
SMILESCCOc1cc(-c2ccc(F)cc2)nc2cc(C(=O)NCC(F)(F)Cc3ncn[nH]3)ccc12
InChIInChI=1S/C23H20F3N5O2/c1-2-33-20-10-18(14-3-6-16(24)7-4-14)30-19-9-15(5-8-17(19)20)22(32)27-12-23(25,26)11-21-28-13-29-31-21/h3-10,13H,2,11-12H2,1H3,(H,27,32)(H,28,29,31)
InChIKeyZJRYJUICVNQOGD-UHFFFAOYSA-N
MW455.44 g/mol
LogP4.17
Rot. Bonds8

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

N-[2,2-difluoro-3-(1H-1,2,4-triazol-5-yl)propyl]-4-ethoxy-2-(4-fluorophenyl)quinoline-7-carboxamide (PubChem CID 122431668) has the molecular formula C23H20F3N5O2 and a molecular weight of 455.44 g/mol. Its IUPAC name is N-[2,2-difluoro-3-(1H-1,2,4-triazol-5-yl)propyl]-4-ethoxy-2-(4-fluorophenyl)quinoline-7-carboxamide.

Molecular Properties

Compound NameN-[2,2-difluoro-3-(1H-1,2,4-triazol-5-yl)propyl]-4-ethoxy-2-(4-fluorophenyl)quinoline-7-carboxamide
PubChem CID122431668
Molecular FormulaC23H20F3N5O2
Molecular Weight455.44 g/mol
Exact Mass455.16
IUPAC NameN-[2,2-difluoro-3-(1H-1,2,4-triazol-5-yl)propyl]-4-ethoxy-2-(4-fluorophenyl)quinoline-7-carboxamide
SMILESCCOc1cc(-c2ccc(F)cc2)nc2cc(C(=O)NCC(F)(F)Cc3ncn[nH]3)ccc12
InChIInChI=1S/C23H20F3N5O2/c1-2-33-20-10-18(14-3-6-16(24)7-4-14)30-19-9-15(5-8-17(19)20)22(32)27-12-23(25,26)11-21-28-13-29-31-21/h3-10,13H,2,11-12H2,1H3,(H,27,32)(H,28,29,31)
InChIKeyZJRYJUICVNQOGD-UHFFFAOYSA-N
XLogP4.17
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethoxy-2-(4-methylphenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide
CID 134164673
4-ethoxy-3-fluoro-2-(4-fluorophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide
CID 122431367
4-ethoxy-2-(1-methyl-2-oxo-4-pyridinyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide
CID 134164639
4-ethoxy-2-(4-fluorophenyl)-N-[[(1R,2R)-2-(1H-imidazol-2-yl)cyclopropyl]methyl]quinoline-7-carboxamide
CID 122424034
4-ethoxy-2-(4-fluorophenyl)-N-[(3Z)-3-hydrazinylidene-4-iminopentyl]quinoline-7-carboxamide
CID 145126632
methyl 4-ethoxy-2-(4-fluorophenyl)quinoline-6-carboxylate
CID 154854437
4-ethoxy-2-(4-fluoro-2-methoxyphenyl)-N-[3-(1H-pyrazol-5-yl)propyl]quinoline-7-carboxamide
CID 122431466
4-ethoxy-2-(4-fluorophenyl)-N-(2-hydroxyphenyl)quinoline-6-carboxamide
CID 46319037
4-ethoxy-2-(6-methoxy-3-pyridinyl)-N-[3-(2H-triazol-4-yl)propyl]quinoline-7-carboxamide
CID 122431858
N-[3-(2,3-dihydro-1H-1,2,4-triazol-5-yl)propyl]-4-ethoxy-2-[3-(trifluoromethyl)phenyl]quinoline-7-carboxamide
CID 122431453
2-(4-fluorophenyl)-4-(2-methyl-4-pyridinyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinazoline-7-carboxamide
CID 122431689
4-ethoxy-2-(3-methylphenyl)-N-[3-(5-methyl-2H-triazol-4-yl)propyl]quinoline-7-carboxamide
CID 134164669

Frequently Asked Questions

What is the IUPAC name of N-[2,2-difluoro-3-(1H-1,2,4-triazol-5-yl)propyl]-4-ethoxy-2-(4-fluorophenyl)quinoline-7-carboxamide?
The IUPAC name of N-[2,2-difluoro-3-(1H-1,2,4-triazol-5-yl)propyl]-4-ethoxy-2-(4-fluorophenyl)quinoline-7-carboxamide (CID 122431668) is N-[2,2-difluoro-3-(1H-1,2,4-triazol-5-yl)propyl]-4-ethoxy-2-(4-fluorophenyl)quinoline-7-carboxamide.
What is the SMILES notation for N-[2,2-difluoro-3-(1H-1,2,4-triazol-5-yl)propyl]-4-ethoxy-2-(4-fluorophenyl)quinoline-7-carboxamide?
The canonical SMILES for N-[2,2-difluoro-3-(1H-1,2,4-triazol-5-yl)propyl]-4-ethoxy-2-(4-fluorophenyl)quinoline-7-carboxamide is CCOc1cc(-c2ccc(F)cc2)nc2cc(C(=O)NCC(F)(F)Cc3ncn[nH]3)ccc12.
What is the InChIKey of N-[2,2-difluoro-3-(1H-1,2,4-triazol-5-yl)propyl]-4-ethoxy-2-(4-fluorophenyl)quinoline-7-carboxamide?
The InChIKey is ZJRYJUICVNQOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O2/c1-2-33-20-10-18(14-3-6-16(24)7-4-14)30-19-9-15(5-8-17(19)20)22(32)27-12-23(25,26)11-21-28-13-29-31-21/h3-10,13H,2,11-12H2,1H3,(H,27,32)(H,28,29,31).
What are the key properties of N-[2,2-difluoro-3-(1H-1,2,4-triazol-5-yl)propyl]-4-ethoxy-2-(4-fluorophenyl)quinoline-7-carboxamide?
N-[2,2-difluoro-3-(1H-1,2,4-triazol-5-yl)propyl]-4-ethoxy-2-(4-fluorophenyl)quinoline-7-carboxamide has a molecular weight of 455.44 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-difluoro-3-(1H-1,2,4-triazol-5-yl)propyl]-4-ethoxy-2-(4-fluorophenyl)quinoline-7-carboxamide is sourced from PubChem (CID 122431668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).