3-methyl-2-[5-[4-(naphthalene-2-carbonylamino)-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid

C31H25F3N2O4 — CID 67307693

About 3-methyl-2-[5-[4-(naphthalene-2-carbonylamino)-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid

3-methyl-2-[5-[4-(naphthalene-2-carbonylamino)-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid (PubChem CID 67307693) has the molecular formula C31H25F3N2O4 and a molecular weight of 546.55 g/mol. Its IUPAC name is 3-methyl-2-[5-[4-(naphthalene-2-carbonylamino)-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid.

Molecular Properties

• Compound Name: 3-methyl-2-[5-[4-(naphthalene-2-carbonylamino)-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid
• PubChem CID: 67307693
• Molecular Formula: C31H25F3N2O4
• Molecular Weight: 546.55 g/mol
• Exact Mass: 546.18
• IUPAC Name: 3-methyl-2-[5-[4-(naphthalene-2-carbonylamino)-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid
• SMILES: CC(C)C(C(=O)O)N1Cc2ccc(-c3ccc(NC(=O)c4ccc5ccccc5c4)cc3C(F)(F)F)cc2C1=O
• InChI: InChI=1S/C31H25F3N2O4/c1-17(2)27(30(39)40)36-16-22-10-8-20(14-25(22)29(36)38)24-12-11-23(15-26(24)31(32,33)34)35-28(37)21-9-7-18-5-3-4-6-19(18)13-21/h3-15,17,27H,16H2,1-2H3,(H,35,37)(H,39,40)
• InChIKey: SLFQQGUABRAHIW-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.55
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[5-[4-(naphthalene-2-carbonylamino)-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid?

The IUPAC name of 3-methyl-2-[5-[4-(naphthalene-2-carbonylamino)-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid (CID 67307693) is 3-methyl-2-[5-[4-(naphthalene-2-carbonylamino)-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid.

What is the SMILES notation for 3-methyl-2-[5-[4-(naphthalene-2-carbonylamino)-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid?

The canonical SMILES for 3-methyl-2-[5-[4-(naphthalene-2-carbonylamino)-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid is CC(C)C(C(=O)O)N1Cc2ccc(-c3ccc(NC(=O)c4ccc5ccccc5c4)cc3C(F)(F)F)cc2C1=O.

What is the InChIKey of 3-methyl-2-[5-[4-(naphthalene-2-carbonylamino)-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid?

The InChIKey is SLFQQGUABRAHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F3N2O4/c1-17(2)27(30(39)40)36-16-22-10-8-20(14-25(22)29(36)38)24-12-11-23(15-26(24)31(32,33)34)35-28(37)21-9-7-18-5-3-4-6-19(18)13-21/h3-15,17,27H,16H2,1-2H3,(H,35,37)(H,39,40).

What are the key properties of 3-methyl-2-[5-[4-(naphthalene-2-carbonylamino)-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid?

3-methyl-2-[5-[4-(naphthalene-2-carbonylamino)-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid has a molecular weight of 546.55 g/mol, XLogP of 6.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-[5-[4-(naphthalene-2-carbonylamino)-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid is sourced from PubChem (CID 67307693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).