ethane;8-(4-morpholin-4-ylanilino)-4-[4-(trifluoromethyl)phenyl]-2H-2,7-naphthyridin-1-one

C27H27F3N4O2 — CID 143841169

IUPACethane;8-(4-morpholin-4-ylanilino)-4-[4-(trifluoromethyl)phenyl]-2H-2,7-naphthyridin-1-one
SMILESCC.O=c1[nH]cc(-c2ccc(C(F)(F)F)cc2)c2ccnc(Nc3ccc(N4CCOCC4)cc3)c12
InChIInChI=1S/C25H21F3N4O2.C2H6/c26-25(27,28)17-3-1-16(2-4-17)21-15-30-24(33)22-20(21)9-10-29-23(22)31-18-5-7-19(8-6-18)32-11-13-34-14-12-32;1-2/h1-10,15H,11-14H2,(H,29,31)(H,30,33);1-2H3
InChIKeyHYXSRCXNESXJNY-UHFFFAOYSA-N
MW496.53 g/mol
LogP6.22
Rot. Bonds4

About ethane;8-(4-morpholin-4-ylanilino)-4-[4-(trifluoromethyl)phenyl]-2H-2,7-naphthyridin-1-one

ethane;8-(4-morpholin-4-ylanilino)-4-[4-(trifluoromethyl)phenyl]-2H-2,7-naphthyridin-1-one (PubChem CID 143841169) has the molecular formula C27H27F3N4O2 and a molecular weight of 496.53 g/mol. Its IUPAC name is ethane;8-(4-morpholin-4-ylanilino)-4-[4-(trifluoromethyl)phenyl]-2H-2,7-naphthyridin-1-one.

Molecular Properties

Compound Nameethane;8-(4-morpholin-4-ylanilino)-4-[4-(trifluoromethyl)phenyl]-2H-2,7-naphthyridin-1-one
PubChem CID143841169
Molecular FormulaC27H27F3N4O2
Molecular Weight496.53 g/mol
Exact Mass496.21
IUPAC Nameethane;8-(4-morpholin-4-ylanilino)-4-[4-(trifluoromethyl)phenyl]-2H-2,7-naphthyridin-1-one
SMILESCC.O=c1[nH]cc(-c2ccc(C(F)(F)F)cc2)c2ccnc(Nc3ccc(N4CCOCC4)cc3)c12
InChIInChI=1S/C25H21F3N4O2.C2H6/c26-25(27,28)17-3-1-16(2-4-17)21-15-30-24(33)22-20(21)9-10-29-23(22)31-18-5-7-19(8-6-18)32-11-13-34-14-12-32;1-2/h1-10,15H,11-14H2,(H,29,31)(H,30,33);1-2H3
InChIKeyHYXSRCXNESXJNY-UHFFFAOYSA-N
XLogP6.22
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.53
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze ethane;8-(4-morpholin-4-ylanilino)-4-[4-(trifluoromethyl)phenyl]-2H-2,7-naphthyridin-1-one with MolForge

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Related Compounds

8-(4-morpholin-4-ylanilino)-4-[3-(trifluoromethyl)phenyl]-2H-2,7-naphthyridin-1-one
CID 58093993
N-methyl-4-[8-(4-morpholin-4-ylanilino)-1-oxo-2H-2,7-naphthyridin-4-yl]benzamide
CID 66886982
6-(4-ethylpiperazin-1-yl)-8-(4-morpholin-4-ylanilino)-4-[4-(trifluoromethyl)phenyl]-2H-2,7-naphthyridin-1-one
CID 58094600
5-[4-(aminomethyl)phenyl]-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one
CID 58094662
5-anilino-3-[4-(trifluoromethyl)phenyl]-1H-1,6-naphthyridin-4-one
CID 46847900
6-(6-fluoro-3-pyridinyl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one
CID 58093889
6-(4-methyl-3-pyridinyl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one
CID 58094050
7-chloro-5-(4-morpholin-4-ylanilino)-3H-pyrido[4,3-d]pyrimidin-4-one
CID 135870849
6-N-(4-morpholin-4-ylphenyl)-2-N-[4-(trifluoromethyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117079961
6-chloro-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one
CID 86649544
4-(4-methylphenyl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 145490173
5-(furan-3-yl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one;2-[1-(4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]benzonitrile
CID 66888178

Frequently Asked Questions

What is the IUPAC name of ethane;8-(4-morpholin-4-ylanilino)-4-[4-(trifluoromethyl)phenyl]-2H-2,7-naphthyridin-1-one?
The IUPAC name of ethane;8-(4-morpholin-4-ylanilino)-4-[4-(trifluoromethyl)phenyl]-2H-2,7-naphthyridin-1-one (CID 143841169) is ethane;8-(4-morpholin-4-ylanilino)-4-[4-(trifluoromethyl)phenyl]-2H-2,7-naphthyridin-1-one.
What is the SMILES notation for ethane;8-(4-morpholin-4-ylanilino)-4-[4-(trifluoromethyl)phenyl]-2H-2,7-naphthyridin-1-one?
The canonical SMILES for ethane;8-(4-morpholin-4-ylanilino)-4-[4-(trifluoromethyl)phenyl]-2H-2,7-naphthyridin-1-one is CC.O=c1[nH]cc(-c2ccc(C(F)(F)F)cc2)c2ccnc(Nc3ccc(N4CCOCC4)cc3)c12.
What is the InChIKey of ethane;8-(4-morpholin-4-ylanilino)-4-[4-(trifluoromethyl)phenyl]-2H-2,7-naphthyridin-1-one?
The InChIKey is HYXSRCXNESXJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O2.C2H6/c26-25(27,28)17-3-1-16(2-4-17)21-15-30-24(33)22-20(21)9-10-29-23(22)31-18-5-7-19(8-6-18)32-11-13-34-14-12-32;1-2/h1-10,15H,11-14H2,(H,29,31)(H,30,33);1-2H3.
What are the key properties of ethane;8-(4-morpholin-4-ylanilino)-4-[4-(trifluoromethyl)phenyl]-2H-2,7-naphthyridin-1-one?
ethane;8-(4-morpholin-4-ylanilino)-4-[4-(trifluoromethyl)phenyl]-2H-2,7-naphthyridin-1-one has a molecular weight of 496.53 g/mol, XLogP of 6.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;8-(4-morpholin-4-ylanilino)-4-[4-(trifluoromethyl)phenyl]-2H-2,7-naphthyridin-1-one is sourced from PubChem (CID 143841169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).