methyl 3-[[[4-(1H-imidazol-2-yl)benzoyl]amino]methyl]-4-oxo-1-phenyl-7-(trifluoromethyl)-1,8-naphthyridine-2-carboxylate

C28H20F3N5O4 — CID 71208378

IUPACmethyl 3-[[[4-(1H-imidazol-2-yl)benzoyl]amino]methyl]-4-oxo-1-phenyl-7-(trifluoromethyl)-1,8-naphthyridine-2-carboxylate
SMILESCOC(=O)c1c(CNC(=O)c2ccc(-c3ncc[nH]3)cc2)c(=O)c2ccc(C(F)(F)F)nc2n1-c1ccccc1
InChIInChI=1S/C28H20F3N5O4/c1-40-27(39)22-20(15-34-26(38)17-9-7-16(8-10-17)24-32-13-14-33-24)23(37)19-11-12-21(28(29,30)31)35-25(19)36(22)18-5-3-2-4-6-18/h2-14H,15H2,1H3,(H,32,33)(H,34,38)
InChIKeyKPENTFRFCOOLBI-UHFFFAOYSA-N
MW547.49 g/mol
LogP4.51
Rot. Bonds6

About methyl 3-[[[4-(1H-imidazol-2-yl)benzoyl]amino]methyl]-4-oxo-1-phenyl-7-(trifluoromethyl)-1,8-naphthyridine-2-carboxylate

methyl 3-[[[4-(1H-imidazol-2-yl)benzoyl]amino]methyl]-4-oxo-1-phenyl-7-(trifluoromethyl)-1,8-naphthyridine-2-carboxylate (PubChem CID 71208378) has the molecular formula C28H20F3N5O4 and a molecular weight of 547.49 g/mol. Its IUPAC name is methyl 3-[[[4-(1H-imidazol-2-yl)benzoyl]amino]methyl]-4-oxo-1-phenyl-7-(trifluoromethyl)-1,8-naphthyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[[4-(1H-imidazol-2-yl)benzoyl]amino]methyl]-4-oxo-1-phenyl-7-(trifluoromethyl)-1,8-naphthyridine-2-carboxylate
PubChem CID71208378
Molecular FormulaC28H20F3N5O4
Molecular Weight547.49 g/mol
Exact Mass547.15
IUPAC Namemethyl 3-[[[4-(1H-imidazol-2-yl)benzoyl]amino]methyl]-4-oxo-1-phenyl-7-(trifluoromethyl)-1,8-naphthyridine-2-carboxylate
SMILESCOC(=O)c1c(CNC(=O)c2ccc(-c3ncc[nH]3)cc2)c(=O)c2ccc(C(F)(F)F)nc2n1-c1ccccc1
InChIInChI=1S/C28H20F3N5O4/c1-40-27(39)22-20(15-34-26(38)17-9-7-16(8-10-17)24-32-13-14-33-24)23(37)19-11-12-21(28(29,30)31)35-25(19)36(22)18-5-3-2-4-6-18/h2-14H,15H2,1H3,(H,32,33)(H,34,38)
InChIKeyKPENTFRFCOOLBI-UHFFFAOYSA-N
XLogP4.51
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.49
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[4-(1H-imidazol-2-yl)benzoyl]amino]methyl]-4-oxo-1-phenyl-7-(trifluoromethyl)-1,8-naphthyridine-2-carboxylate?
The IUPAC name of methyl 3-[[[4-(1H-imidazol-2-yl)benzoyl]amino]methyl]-4-oxo-1-phenyl-7-(trifluoromethyl)-1,8-naphthyridine-2-carboxylate (CID 71208378) is methyl 3-[[[4-(1H-imidazol-2-yl)benzoyl]amino]methyl]-4-oxo-1-phenyl-7-(trifluoromethyl)-1,8-naphthyridine-2-carboxylate.
What is the SMILES notation for methyl 3-[[[4-(1H-imidazol-2-yl)benzoyl]amino]methyl]-4-oxo-1-phenyl-7-(trifluoromethyl)-1,8-naphthyridine-2-carboxylate?
The canonical SMILES for methyl 3-[[[4-(1H-imidazol-2-yl)benzoyl]amino]methyl]-4-oxo-1-phenyl-7-(trifluoromethyl)-1,8-naphthyridine-2-carboxylate is COC(=O)c1c(CNC(=O)c2ccc(-c3ncc[nH]3)cc2)c(=O)c2ccc(C(F)(F)F)nc2n1-c1ccccc1.
What is the InChIKey of methyl 3-[[[4-(1H-imidazol-2-yl)benzoyl]amino]methyl]-4-oxo-1-phenyl-7-(trifluoromethyl)-1,8-naphthyridine-2-carboxylate?
The InChIKey is KPENTFRFCOOLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F3N5O4/c1-40-27(39)22-20(15-34-26(38)17-9-7-16(8-10-17)24-32-13-14-33-24)23(37)19-11-12-21(28(29,30)31)35-25(19)36(22)18-5-3-2-4-6-18/h2-14H,15H2,1H3,(H,32,33)(H,34,38).
What are the key properties of methyl 3-[[[4-(1H-imidazol-2-yl)benzoyl]amino]methyl]-4-oxo-1-phenyl-7-(trifluoromethyl)-1,8-naphthyridine-2-carboxylate?
methyl 3-[[[4-(1H-imidazol-2-yl)benzoyl]amino]methyl]-4-oxo-1-phenyl-7-(trifluoromethyl)-1,8-naphthyridine-2-carboxylate has a molecular weight of 547.49 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[4-(1H-imidazol-2-yl)benzoyl]amino]methyl]-4-oxo-1-phenyl-7-(trifluoromethyl)-1,8-naphthyridine-2-carboxylate is sourced from PubChem (CID 71208378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).