2-anilino-7-[(cyclohexylamino)methyl]-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one

C28H27F3N4O — CID 20790726

IUPAC2-anilino-7-[(cyclohexylamino)methyl]-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one
SMILESO=c1cc(Nc2ccccc2)n(-c2ccccc2)c2nc(CNC3CCCCC3)cc(C(F)(F)F)c12
InChIInChI=1S/C28H27F3N4O/c29-28(30,31)23-16-21(18-32-19-10-4-1-5-11-19)34-27-26(23)24(36)17-25(33-20-12-6-2-7-13-20)35(27)22-14-8-3-9-15-22/h2-3,6-9,12-17,19,32-33H,1,4-5,10-11,18H2
InChIKeyHLBXPOVFXIXXIM-UHFFFAOYSA-N
MW492.55 g/mol
LogP6.57
Rot. Bonds6

About 2-anilino-7-[(cyclohexylamino)methyl]-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one

2-anilino-7-[(cyclohexylamino)methyl]-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one (PubChem CID 20790726) has the molecular formula C28H27F3N4O and a molecular weight of 492.55 g/mol. Its IUPAC name is 2-anilino-7-[(cyclohexylamino)methyl]-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name2-anilino-7-[(cyclohexylamino)methyl]-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one
PubChem CID20790726
Molecular FormulaC28H27F3N4O
Molecular Weight492.55 g/mol
Exact Mass492.21
IUPAC Name2-anilino-7-[(cyclohexylamino)methyl]-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one
SMILESO=c1cc(Nc2ccccc2)n(-c2ccccc2)c2nc(CNC3CCCCC3)cc(C(F)(F)F)c12
InChIInChI=1S/C28H27F3N4O/c29-28(30,31)23-16-21(18-32-19-10-4-1-5-11-19)34-27-26(23)24(36)17-25(33-20-12-6-2-7-13-20)35(27)22-14-8-3-9-15-22/h2-3,6-9,12-17,19,32-33H,1,4-5,10-11,18H2
InChIKeyHLBXPOVFXIXXIM-UHFFFAOYSA-N
XLogP6.57
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.55
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-7-[(cyclohexylamino)methyl]-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one?
The IUPAC name of 2-anilino-7-[(cyclohexylamino)methyl]-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one (CID 20790726) is 2-anilino-7-[(cyclohexylamino)methyl]-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one.
What is the SMILES notation for 2-anilino-7-[(cyclohexylamino)methyl]-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one?
The canonical SMILES for 2-anilino-7-[(cyclohexylamino)methyl]-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one is O=c1cc(Nc2ccccc2)n(-c2ccccc2)c2nc(CNC3CCCCC3)cc(C(F)(F)F)c12.
What is the InChIKey of 2-anilino-7-[(cyclohexylamino)methyl]-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one?
The InChIKey is HLBXPOVFXIXXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O/c29-28(30,31)23-16-21(18-32-19-10-4-1-5-11-19)34-27-26(23)24(36)17-25(33-20-12-6-2-7-13-20)35(27)22-14-8-3-9-15-22/h2-3,6-9,12-17,19,32-33H,1,4-5,10-11,18H2.
What are the key properties of 2-anilino-7-[(cyclohexylamino)methyl]-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one?
2-anilino-7-[(cyclohexylamino)methyl]-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one has a molecular weight of 492.55 g/mol, XLogP of 6.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-7-[(cyclohexylamino)methyl]-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one is sourced from PubChem (CID 20790726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).