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

C29H26F3N3O4 — CID 10098715

IUPAC2,2-dimethyl-4-[4-[3-[4-oxo-3-(2,2,2-trifluoroethylcarbamoyl)-1,8-naphthyridin-1-yl]phenyl]phenyl]butanoic acid
SMILESCC(C)(CCc1ccc(-c2cccc(-n3cc(C(=O)NCC(F)(F)F)c(=O)c4cccnc43)c2)cc1)C(=O)O
InChIInChI=1S/C29H26F3N3O4/c1-28(2,27(38)39)13-12-18-8-10-19(11-9-18)20-5-3-6-21(15-20)35-16-23(26(37)34-17-29(30,31)32)24(36)22-7-4-14-33-25(22)35/h3-11,14-16H,12-13,17H2,1-2H3,(H,34,37)(H,38,39)
InChIKeyDJZUBCPSIZLDLN-UHFFFAOYSA-N
MW537.54 g/mol
LogP5.39
Rot. Bonds8

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

2,2-dimethyl-4-[4-[3-[4-oxo-3-(2,2,2-trifluoroethylcarbamoyl)-1,8-naphthyridin-1-yl]phenyl]phenyl]butanoic acid (PubChem CID 10098715) has the molecular formula C29H26F3N3O4 and a molecular weight of 537.54 g/mol. Its IUPAC name is 2,2-dimethyl-4-[4-[3-[4-oxo-3-(2,2,2-trifluoroethylcarbamoyl)-1,8-naphthyridin-1-yl]phenyl]phenyl]butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[4-[3-[4-oxo-3-(2,2,2-trifluoroethylcarbamoyl)-1,8-naphthyridin-1-yl]phenyl]phenyl]butanoic acid
PubChem CID10098715
Molecular FormulaC29H26F3N3O4
Molecular Weight537.54 g/mol
Exact Mass537.19
IUPAC Name2,2-dimethyl-4-[4-[3-[4-oxo-3-(2,2,2-trifluoroethylcarbamoyl)-1,8-naphthyridin-1-yl]phenyl]phenyl]butanoic acid
SMILESCC(C)(CCc1ccc(-c2cccc(-n3cc(C(=O)NCC(F)(F)F)c(=O)c4cccnc43)c2)cc1)C(=O)O
InChIInChI=1S/C29H26F3N3O4/c1-28(2,27(38)39)13-12-18-8-10-19(11-9-18)20-5-3-6-21(15-20)35-16-23(26(37)34-17-29(30,31)32)24(36)22-7-4-14-33-25(22)35/h3-11,14-16H,12-13,17H2,1-2H3,(H,34,37)(H,38,39)
InChIKeyDJZUBCPSIZLDLN-UHFFFAOYSA-N
XLogP5.39
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.54
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2,2-dimethyl-4-[4-[3-[4-oxo-3-(2,2,2-trifluoroethylcarbamoyl)-1,8-naphthyridin-1-yl]phenyl]phenyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[4-[3-[4-oxo-3-(2,2,2-trifluoroethylcarbamoyl)-1,8-naphthyridin-1-yl]phenyl]phenyl]butanoic acid?
The IUPAC name of 2,2-dimethyl-4-[4-[3-[4-oxo-3-(2,2,2-trifluoroethylcarbamoyl)-1,8-naphthyridin-1-yl]phenyl]phenyl]butanoic acid (CID 10098715) is 2,2-dimethyl-4-[4-[3-[4-oxo-3-(2,2,2-trifluoroethylcarbamoyl)-1,8-naphthyridin-1-yl]phenyl]phenyl]butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-[4-[3-[4-oxo-3-(2,2,2-trifluoroethylcarbamoyl)-1,8-naphthyridin-1-yl]phenyl]phenyl]butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-[4-[3-[4-oxo-3-(2,2,2-trifluoroethylcarbamoyl)-1,8-naphthyridin-1-yl]phenyl]phenyl]butanoic acid is CC(C)(CCc1ccc(-c2cccc(-n3cc(C(=O)NCC(F)(F)F)c(=O)c4cccnc43)c2)cc1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-[4-[3-[4-oxo-3-(2,2,2-trifluoroethylcarbamoyl)-1,8-naphthyridin-1-yl]phenyl]phenyl]butanoic acid?
The InChIKey is DJZUBCPSIZLDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O4/c1-28(2,27(38)39)13-12-18-8-10-19(11-9-18)20-5-3-6-21(15-20)35-16-23(26(37)34-17-29(30,31)32)24(36)22-7-4-14-33-25(22)35/h3-11,14-16H,12-13,17H2,1-2H3,(H,34,37)(H,38,39).
What are the key properties of 2,2-dimethyl-4-[4-[3-[4-oxo-3-(2,2,2-trifluoroethylcarbamoyl)-1,8-naphthyridin-1-yl]phenyl]phenyl]butanoic acid?
2,2-dimethyl-4-[4-[3-[4-oxo-3-(2,2,2-trifluoroethylcarbamoyl)-1,8-naphthyridin-1-yl]phenyl]phenyl]butanoic acid has a molecular weight of 537.54 g/mol, XLogP of 5.39, 8 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-(2,2,2-trifluoroethylcarbamoyl)-1,8-naphthyridin-1-yl]phenyl]phenyl]butanoic acid is sourced from PubChem (CID 10098715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).