N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-6-methylquinoline-4-carboxamide

C27H25FN2O3 — CID 3276251

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-6-methylquinoline-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cc(-c3ccc(F)cc3)nc3ccc(C)cc23)cc1OC
InChIInChI=1S/C27H25FN2O3/c1-17-4-10-23-21(14-17)22(16-24(30-23)19-6-8-20(28)9-7-19)27(31)29-13-12-18-5-11-25(32-2)26(15-18)33-3/h4-11,14-16H,12-13H2,1-3H3,(H,29,31)
InChIKeyZJUHXFOMHKMCPR-UHFFFAOYSA-N
MW444.51 g/mol
LogP5.34
Rot. Bonds7

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-6-methylquinoline-4-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-6-methylquinoline-4-carboxamide (PubChem CID 3276251) has the molecular formula C27H25FN2O3 and a molecular weight of 444.51 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-6-methylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-6-methylquinoline-4-carboxamide
PubChem CID3276251
Molecular FormulaC27H25FN2O3
Molecular Weight444.51 g/mol
Exact Mass444.18
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-6-methylquinoline-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cc(-c3ccc(F)cc3)nc3ccc(C)cc23)cc1OC
InChIInChI=1S/C27H25FN2O3/c1-17-4-10-23-21(14-17)22(16-24(30-23)19-6-8-20(28)9-7-19)27(31)29-13-12-18-5-11-25(32-2)26(15-18)33-3/h4-11,14-16H,12-13H2,1-3H3,(H,29,31)
InChIKeyZJUHXFOMHKMCPR-UHFFFAOYSA-N
XLogP5.34
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide
CID 17374071
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 19514458
N-[2-(3,4-dimethoxyphenyl)ethyl]-7-fluoro-2-methylquinoline-4-carboxamide
CID 46422325
N-[(4-fluorophenyl)methyl]-6-methyl-2-pyridin-4-ylquinoline-4-carboxamide
CID 4309624
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-naphthalen-1-ylquinoline-4-carboxamide
CID 2353295
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19518571
2-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]quinoline-4-carboxamide
CID 1221492
N-(2-methoxyethyl)-6-methyl-2-phenylquinoline-4-carboxamide
CID 4795719
2-(4-methoxyphenyl)-6-methyl-N-pentylquinoline-4-carboxamide
CID 42749978
2-(4-methoxyphenyl)-6-methyl-N-(3-methylbutyl)quinoline-4-carboxamide
CID 42749977
2-(4-fluorophenyl)-6-methyl-N-(4-methylphenyl)quinoline-4-carboxamide
CID 42749727
5-fluoro-N-[2-(4-fluorophenyl)ethyl]-2-methoxybenzamide
CID 31069458

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-6-methylquinoline-4-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-6-methylquinoline-4-carboxamide (CID 3276251) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-6-methylquinoline-4-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-6-methylquinoline-4-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-6-methylquinoline-4-carboxamide is COc1ccc(CCNC(=O)c2cc(-c3ccc(F)cc3)nc3ccc(C)cc23)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-6-methylquinoline-4-carboxamide?
The InChIKey is ZJUHXFOMHKMCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O3/c1-17-4-10-23-21(14-17)22(16-24(30-23)19-6-8-20(28)9-7-19)27(31)29-13-12-18-5-11-25(32-2)26(15-18)33-3/h4-11,14-16H,12-13H2,1-3H3,(H,29,31).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-6-methylquinoline-4-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-6-methylquinoline-4-carboxamide has a molecular weight of 444.51 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-6-methylquinoline-4-carboxamide is sourced from PubChem (CID 3276251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).