2,2-dimethyl-4-[4-[3-[4-oxo-3-[1-(2,2,2-trifluoroethylamino)ethenyl]-1,8-naphthyridin-1-yl]phenyl]phenyl]butanoic acid

C30H28F3N3O3 — CID 162579762

IUPAC2,2-dimethyl-4-[4-[3-[4-oxo-3-[1-(2,2,2-trifluoroethylamino)ethenyl]-1,8-naphthyridin-1-yl]phenyl]phenyl]butanoic acid
SMILESC=C(NCC(F)(F)F)c1cn(-c2cccc(-c3ccc(CCC(C)(C)C(=O)O)cc3)c2)c2ncccc2c1=O
InChIInChI=1S/C30H28F3N3O3/c1-19(35-18-30(31,32)33)25-17-36(27-24(26(25)37)8-5-15-34-27)23-7-4-6-22(16-23)21-11-9-20(10-12-21)13-14-29(2,3)28(38)39/h4-12,15-17,35H,1,13-14,18H2,2-3H3,(H,38,39)
InChIKeyGBRUSERASWPGKK-UHFFFAOYSA-N
MW535.57 g/mol
LogP6.22
Rot. Bonds9

About 2,2-dimethyl-4-[4-[3-[4-oxo-3-[1-(2,2,2-trifluoroethylamino)ethenyl]-1,8-naphthyridin-1-yl]phenyl]phenyl]butanoic acid

2,2-dimethyl-4-[4-[3-[4-oxo-3-[1-(2,2,2-trifluoroethylamino)ethenyl]-1,8-naphthyridin-1-yl]phenyl]phenyl]butanoic acid (PubChem CID 162579762) has the molecular formula C30H28F3N3O3 and a molecular weight of 535.57 g/mol. Its IUPAC name is 2,2-dimethyl-4-[4-[3-[4-oxo-3-[1-(2,2,2-trifluoroethylamino)ethenyl]-1,8-naphthyridin-1-yl]phenyl]phenyl]butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[4-[3-[4-oxo-3-[1-(2,2,2-trifluoroethylamino)ethenyl]-1,8-naphthyridin-1-yl]phenyl]phenyl]butanoic acid
PubChem CID162579762
Molecular FormulaC30H28F3N3O3
Molecular Weight535.57 g/mol
Exact Mass535.21
IUPAC Name2,2-dimethyl-4-[4-[3-[4-oxo-3-[1-(2,2,2-trifluoroethylamino)ethenyl]-1,8-naphthyridin-1-yl]phenyl]phenyl]butanoic acid
SMILESC=C(NCC(F)(F)F)c1cn(-c2cccc(-c3ccc(CCC(C)(C)C(=O)O)cc3)c2)c2ncccc2c1=O
InChIInChI=1S/C30H28F3N3O3/c1-19(35-18-30(31,32)33)25-17-36(27-24(26(25)37)8-5-15-34-27)23-7-4-6-22(16-23)21-11-9-20(10-12-21)13-14-29(2,3)28(38)39/h4-12,15-17,35H,1,13-14,18H2,2-3H3,(H,38,39)
InChIKeyGBRUSERASWPGKK-UHFFFAOYSA-N
XLogP6.22
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.57
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[4-[3-[4-oxo-3-[1-(2,2,2-trifluoroethylamino)ethenyl]-1,8-naphthyridin-1-yl]phenyl]phenyl]butanoic acid?
The IUPAC name of 2,2-dimethyl-4-[4-[3-[4-oxo-3-[1-(2,2,2-trifluoroethylamino)ethenyl]-1,8-naphthyridin-1-yl]phenyl]phenyl]butanoic acid (CID 162579762) is 2,2-dimethyl-4-[4-[3-[4-oxo-3-[1-(2,2,2-trifluoroethylamino)ethenyl]-1,8-naphthyridin-1-yl]phenyl]phenyl]butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-[4-[3-[4-oxo-3-[1-(2,2,2-trifluoroethylamino)ethenyl]-1,8-naphthyridin-1-yl]phenyl]phenyl]butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-[4-[3-[4-oxo-3-[1-(2,2,2-trifluoroethylamino)ethenyl]-1,8-naphthyridin-1-yl]phenyl]phenyl]butanoic acid is C=C(NCC(F)(F)F)c1cn(-c2cccc(-c3ccc(CCC(C)(C)C(=O)O)cc3)c2)c2ncccc2c1=O.
What is the InChIKey of 2,2-dimethyl-4-[4-[3-[4-oxo-3-[1-(2,2,2-trifluoroethylamino)ethenyl]-1,8-naphthyridin-1-yl]phenyl]phenyl]butanoic acid?
The InChIKey is GBRUSERASWPGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N3O3/c1-19(35-18-30(31,32)33)25-17-36(27-24(26(25)37)8-5-15-34-27)23-7-4-6-22(16-23)21-11-9-20(10-12-21)13-14-29(2,3)28(38)39/h4-12,15-17,35H,1,13-14,18H2,2-3H3,(H,38,39).
What are the key properties of 2,2-dimethyl-4-[4-[3-[4-oxo-3-[1-(2,2,2-trifluoroethylamino)ethenyl]-1,8-naphthyridin-1-yl]phenyl]phenyl]butanoic acid?
2,2-dimethyl-4-[4-[3-[4-oxo-3-[1-(2,2,2-trifluoroethylamino)ethenyl]-1,8-naphthyridin-1-yl]phenyl]phenyl]butanoic acid has a molecular weight of 535.57 g/mol, XLogP of 6.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[4-[3-[4-oxo-3-[1-(2,2,2-trifluoroethylamino)ethenyl]-1,8-naphthyridin-1-yl]phenyl]phenyl]butanoic acid is sourced from PubChem (CID 162579762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).