3-[1-methyl-4-oxo-3-[[4-phenyl-3-(trifluoromethyl)phenyl]carbamoyl]-1,6-naphthyridin-7-yl]propanoic acid

C26H20F3N3O4 — CID 70688177

IUPAC3-[1-methyl-4-oxo-3-[[4-phenyl-3-(trifluoromethyl)phenyl]carbamoyl]-1,6-naphthyridin-7-yl]propanoic acid
SMILESCn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2cnc(CCC(=O)O)cc21
InChIInChI=1S/C26H20F3N3O4/c1-32-14-20(24(35)19-13-30-16(12-22(19)32)8-10-23(33)34)25(36)31-17-7-9-18(15-5-3-2-4-6-15)21(11-17)26(27,28)29/h2-7,9,11-14H,8,10H2,1H3,(H,31,36)(H,33,34)
InChIKeyBVSQIYMEJCGANT-UHFFFAOYSA-N
MW495.46 g/mol
LogP4.89
Rot. Bonds6

About 3-[1-methyl-4-oxo-3-[[4-phenyl-3-(trifluoromethyl)phenyl]carbamoyl]-1,6-naphthyridin-7-yl]propanoic acid

3-[1-methyl-4-oxo-3-[[4-phenyl-3-(trifluoromethyl)phenyl]carbamoyl]-1,6-naphthyridin-7-yl]propanoic acid (PubChem CID 70688177) has the molecular formula C26H20F3N3O4 and a molecular weight of 495.46 g/mol. Its IUPAC name is 3-[1-methyl-4-oxo-3-[[4-phenyl-3-(trifluoromethyl)phenyl]carbamoyl]-1,6-naphthyridin-7-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-methyl-4-oxo-3-[[4-phenyl-3-(trifluoromethyl)phenyl]carbamoyl]-1,6-naphthyridin-7-yl]propanoic acid
PubChem CID70688177
Molecular FormulaC26H20F3N3O4
Molecular Weight495.46 g/mol
Exact Mass495.14
IUPAC Name3-[1-methyl-4-oxo-3-[[4-phenyl-3-(trifluoromethyl)phenyl]carbamoyl]-1,6-naphthyridin-7-yl]propanoic acid
SMILESCn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2cnc(CCC(=O)O)cc21
InChIInChI=1S/C26H20F3N3O4/c1-32-14-20(24(35)19-13-30-16(12-22(19)32)8-10-23(33)34)25(36)31-17-7-9-18(15-5-3-2-4-6-15)21(11-17)26(27,28)29/h2-7,9,11-14H,8,10H2,1H3,(H,31,36)(H,33,34)
InChIKeyBVSQIYMEJCGANT-UHFFFAOYSA-N
XLogP4.89
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.46
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-4-oxo-3-[[4-phenyl-3-(trifluoromethyl)phenyl]carbamoyl]-1,6-naphthyridin-7-yl]propanoic acid?
The IUPAC name of 3-[1-methyl-4-oxo-3-[[4-phenyl-3-(trifluoromethyl)phenyl]carbamoyl]-1,6-naphthyridin-7-yl]propanoic acid (CID 70688177) is 3-[1-methyl-4-oxo-3-[[4-phenyl-3-(trifluoromethyl)phenyl]carbamoyl]-1,6-naphthyridin-7-yl]propanoic acid.
What is the SMILES notation for 3-[1-methyl-4-oxo-3-[[4-phenyl-3-(trifluoromethyl)phenyl]carbamoyl]-1,6-naphthyridin-7-yl]propanoic acid?
The canonical SMILES for 3-[1-methyl-4-oxo-3-[[4-phenyl-3-(trifluoromethyl)phenyl]carbamoyl]-1,6-naphthyridin-7-yl]propanoic acid is Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2cnc(CCC(=O)O)cc21.
What is the InChIKey of 3-[1-methyl-4-oxo-3-[[4-phenyl-3-(trifluoromethyl)phenyl]carbamoyl]-1,6-naphthyridin-7-yl]propanoic acid?
The InChIKey is BVSQIYMEJCGANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O4/c1-32-14-20(24(35)19-13-30-16(12-22(19)32)8-10-23(33)34)25(36)31-17-7-9-18(15-5-3-2-4-6-15)21(11-17)26(27,28)29/h2-7,9,11-14H,8,10H2,1H3,(H,31,36)(H,33,34).
What are the key properties of 3-[1-methyl-4-oxo-3-[[4-phenyl-3-(trifluoromethyl)phenyl]carbamoyl]-1,6-naphthyridin-7-yl]propanoic acid?
3-[1-methyl-4-oxo-3-[[4-phenyl-3-(trifluoromethyl)phenyl]carbamoyl]-1,6-naphthyridin-7-yl]propanoic acid has a molecular weight of 495.46 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methyl-4-oxo-3-[[4-phenyl-3-(trifluoromethyl)phenyl]carbamoyl]-1,6-naphthyridin-7-yl]propanoic acid is sourced from PubChem (CID 70688177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).