2-[6-[4-[(4-ethylphenyl)carbamoylamino]phenyl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid

C29H27F3N2O4 — CID 118477303

About 2-[6-[4-[(4-ethylphenyl)carbamoylamino]phenyl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid

2-[6-[4-[(4-ethylphenyl)carbamoylamino]phenyl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid (PubChem CID 118477303) has the molecular formula C29H27F3N2O4 and a molecular weight of 524.54 g/mol. Its IUPAC name is 2-[6-[4-[(4-ethylphenyl)carbamoylamino]phenyl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[4-[(4-ethylphenyl)carbamoylamino]phenyl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid
• PubChem CID: 118477303
• Molecular Formula: C29H27F3N2O4
• Molecular Weight: 524.54 g/mol
• Exact Mass: 524.19
• IUPAC Name: 2-[6-[4-[(4-ethylphenyl)carbamoylamino]phenyl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid
• SMILES: CCc1ccc(NC(=O)Nc2ccc(-c3ccc4c(c3)CCC(CC(=O)O)(CC(F)(F)F)C4=O)cc2)cc1
• InChI: InChI=1S/C29H27F3N2O4/c1-2-18-3-8-22(9-4-18)33-27(38)34-23-10-5-19(6-11-23)20-7-12-24-21(15-20)13-14-28(26(24)37,16-25(35)36)17-29(30,31)32/h3-12,15H,2,13-14,16-17H2,1H3,(H,35,36)(H2,33,34,38)
• InChIKey: QTMBMGWCBNFUGX-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 95.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.54
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[(4-ethylphenyl)carbamoylamino]phenyl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid?

The IUPAC name of 2-[6-[4-[(4-ethylphenyl)carbamoylamino]phenyl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid (CID 118477303) is 2-[6-[4-[(4-ethylphenyl)carbamoylamino]phenyl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid.

What is the SMILES notation for 2-[6-[4-[(4-ethylphenyl)carbamoylamino]phenyl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid?

The canonical SMILES for 2-[6-[4-[(4-ethylphenyl)carbamoylamino]phenyl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid is CCc1ccc(NC(=O)Nc2ccc(-c3ccc4c(c3)CCC(CC(=O)O)(CC(F)(F)F)C4=O)cc2)cc1.

What is the InChIKey of 2-[6-[4-[(4-ethylphenyl)carbamoylamino]phenyl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid?

The InChIKey is QTMBMGWCBNFUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N2O4/c1-2-18-3-8-22(9-4-18)33-27(38)34-23-10-5-19(6-11-23)20-7-12-24-21(15-20)13-14-28(26(24)37,16-25(35)36)17-29(30,31)32/h3-12,15H,2,13-14,16-17H2,1H3,(H,35,36)(H2,33,34,38).

What are the key properties of 2-[6-[4-[(4-ethylphenyl)carbamoylamino]phenyl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid?

2-[6-[4-[(4-ethylphenyl)carbamoylamino]phenyl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid has a molecular weight of 524.54 g/mol, XLogP of 7.10, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-[(4-ethylphenyl)carbamoylamino]phenyl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid is sourced from PubChem (CID 118477303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).