N-[2-methyl-5-[2-methylidene-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide

C37H28F3N3O2 — CID 144611330

IUPACN-[2-methyl-5-[2-methylidene-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(N2C(=C)C=Cc3cnc4ccc(-c5ccc(COc6cccc(C(F)(F)F)c6)cc5)cc4c32)ccc1C
InChIInChI=1S/C37H28F3N3O2/c1-4-35(44)42-34-20-30(16-8-23(34)2)43-24(3)9-12-28-21-41-33-17-15-27(18-32(33)36(28)43)26-13-10-25(11-14-26)22-45-31-7-5-6-29(19-31)37(38,39)40/h4-21H,1,3,22H2,2H3,(H,42,44)
InChIKeyFWLLGHMTIXRFOD-UHFFFAOYSA-N
MW603.64 g/mol
LogP9.61
Rot. Bonds7

About N-[2-methyl-5-[2-methylidene-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide

N-[2-methyl-5-[2-methylidene-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide (PubChem CID 144611330) has the molecular formula C37H28F3N3O2 and a molecular weight of 603.64 g/mol. Its IUPAC name is N-[2-methyl-5-[2-methylidene-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-methyl-5-[2-methylidene-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide
PubChem CID144611330
Molecular FormulaC37H28F3N3O2
Molecular Weight603.64 g/mol
Exact Mass603.21
IUPAC NameN-[2-methyl-5-[2-methylidene-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(N2C(=C)C=Cc3cnc4ccc(-c5ccc(COc6cccc(C(F)(F)F)c6)cc5)cc4c32)ccc1C
InChIInChI=1S/C37H28F3N3O2/c1-4-35(44)42-34-20-30(16-8-23(34)2)43-24(3)9-12-28-21-41-33-17-15-27(18-32(33)36(28)43)26-13-10-25(11-14-26)22-45-31-7-5-6-29(19-31)37(38,39)40/h4-21H,1,3,22H2,2H3,(H,42,44)
InChIKeyFWLLGHMTIXRFOD-UHFFFAOYSA-N
XLogP9.61
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.64
LogP ≤ 59.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-Benzyl-4-[3-(4-methoxyphenoxy)phenyl]-8-(trifluoromethyl)quinoline
CID 44472991
Biarylether amide quinoline, 4b
CID 44472992
Biarylether amide quinoline, 4c
CID 44472993
Biarylether amide quinoline, 4d
CID 44472994
4-(4-methoxyphenyl)-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide
CID 18436114
4-(4-methoxyphenyl)-N-[3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide
CID 18436112
9-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-1-(4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 46191757
9-(4-methoxyphenyl)-1-(4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 49780380
1-(4-fluoro-3-methylphenyl)-9-(6-methoxypyridin-3-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 51350919
N'-[7-[3,5-bis(trifluoromethyl)phenyl]-4-quinolyl]-N-[(5-fluoro-2-methoxy-phenyl)methyl]propane-1,3-diamine
CID 56594621
9-(6-Methoxypyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
CID 70228788
QL-Xii-58
CID 73775923

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-[2-methylidene-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[2-methyl-5-[2-methylidene-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide (CID 144611330) is N-[2-methyl-5-[2-methylidene-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-methyl-5-[2-methylidene-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-methyl-5-[2-methylidene-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(N2C(=C)C=Cc3cnc4ccc(-c5ccc(COc6cccc(C(F)(F)F)c6)cc5)cc4c32)ccc1C.
What is the InChIKey of N-[2-methyl-5-[2-methylidene-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide?
The InChIKey is FWLLGHMTIXRFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28F3N3O2/c1-4-35(44)42-34-20-30(16-8-23(34)2)43-24(3)9-12-28-21-41-33-17-15-27(18-32(33)36(28)43)26-13-10-25(11-14-26)22-45-31-7-5-6-29(19-31)37(38,39)40/h4-21H,1,3,22H2,2H3,(H,42,44).
What are the key properties of N-[2-methyl-5-[2-methylidene-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide?
N-[2-methyl-5-[2-methylidene-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide has a molecular weight of 603.64 g/mol, XLogP of 9.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-[2-methylidene-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 144611330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).