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

C29H23F3N4O — CID 20790711

IUPAC2-anilino-7-[(benzylamino)methyl]-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one
SMILESO=c1cc(Nc2ccccc2)n(-c2ccccc2)c2nc(CNCc3ccccc3)cc(C(F)(F)F)c12
InChIInChI=1S/C29H23F3N4O/c30-29(31,32)24-16-22(19-33-18-20-10-4-1-5-11-20)35-28-27(24)25(37)17-26(34-21-12-6-2-7-13-21)36(28)23-14-8-3-9-15-23/h1-17,33-34H,18-19H2
InChIKeyMEOBKZIOZSVAKL-UHFFFAOYSA-N
MW500.52 g/mol
LogP6.44
Rot. Bonds7

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

2-anilino-7-[(benzylamino)methyl]-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one (PubChem CID 20790711) has the molecular formula C29H23F3N4O and a molecular weight of 500.52 g/mol. Its IUPAC name is 2-anilino-7-[(benzylamino)methyl]-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name2-anilino-7-[(benzylamino)methyl]-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one
PubChem CID20790711
Molecular FormulaC29H23F3N4O
Molecular Weight500.52 g/mol
Exact Mass500.18
IUPAC Name2-anilino-7-[(benzylamino)methyl]-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one
SMILESO=c1cc(Nc2ccccc2)n(-c2ccccc2)c2nc(CNCc3ccccc3)cc(C(F)(F)F)c12
InChIInChI=1S/C29H23F3N4O/c30-29(31,32)24-16-22(19-33-18-20-10-4-1-5-11-20)35-28-27(24)25(37)17-26(34-21-12-6-2-7-13-21)36(28)23-14-8-3-9-15-23/h1-17,33-34H,18-19H2
InChIKeyMEOBKZIOZSVAKL-UHFFFAOYSA-N
XLogP6.44
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.52
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-7-[(benzylamino)methyl]-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one?
The IUPAC name of 2-anilino-7-[(benzylamino)methyl]-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one (CID 20790711) is 2-anilino-7-[(benzylamino)methyl]-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one.
What is the SMILES notation for 2-anilino-7-[(benzylamino)methyl]-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one?
The canonical SMILES for 2-anilino-7-[(benzylamino)methyl]-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one is O=c1cc(Nc2ccccc2)n(-c2ccccc2)c2nc(CNCc3ccccc3)cc(C(F)(F)F)c12.
What is the InChIKey of 2-anilino-7-[(benzylamino)methyl]-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one?
The InChIKey is MEOBKZIOZSVAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N4O/c30-29(31,32)24-16-22(19-33-18-20-10-4-1-5-11-20)35-28-27(24)25(37)17-26(34-21-12-6-2-7-13-21)36(28)23-14-8-3-9-15-23/h1-17,33-34H,18-19H2.
What are the key properties of 2-anilino-7-[(benzylamino)methyl]-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one?
2-anilino-7-[(benzylamino)methyl]-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one has a molecular weight of 500.52 g/mol, XLogP of 6.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-7-[(benzylamino)methyl]-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one is sourced from PubChem (CID 20790711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).