[(2S)-5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamic acid

C25H21F3N2O3 — CID 162577425

About [(2S)-5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamic acid

[(2S)-5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamic acid (PubChem CID 162577425) has the molecular formula C25H21F3N2O3 and a molecular weight of 454.45 g/mol. Its IUPAC name is [(2S)-5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamic acid
• PubChem CID: 162577425
• Molecular Formula: C25H21F3N2O3
• Molecular Weight: 454.45 g/mol
• Exact Mass: 454.15
• IUPAC Name: [(2S)-5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamic acid
• SMILES: Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@@H](NC(=O)O)C3)c1-c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C25H21F3N2O3/c1-14-3-2-4-21(22(14)15-5-8-18(9-6-15)25(26,27)28)23(31)29-19-10-7-16-11-20(30-24(32)33)13-17(16)12-19/h2-10,12,20,30H,11,13H2,1H3,(H,29,31)(H,32,33)/t20-/m0/s1
• InChIKey: LWJPSXPHWNHOET-FQEVSTJZSA-N
• XLogP: 5.67
• TPSA: 78.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.45
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamic acid?

The IUPAC name of [(2S)-5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamic acid (CID 162577425) is [(2S)-5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamic acid?

The canonical SMILES for [(2S)-5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamic acid is Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@@H](NC(=O)O)C3)c1-c1ccc(C(F)(F)F)cc1.

What is the InChIKey of [(2S)-5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamic acid?

The InChIKey is LWJPSXPHWNHOET-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H21F3N2O3/c1-14-3-2-4-21(22(14)15-5-8-18(9-6-15)25(26,27)28)23(31)29-19-10-7-16-11-20(30-24(32)33)13-17(16)12-19/h2-10,12,20,30H,11,13H2,1H3,(H,29,31)(H,32,33)/t20-/m0/s1.

What are the key properties of [(2S)-5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamic acid?

[(2S)-5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamic acid has a molecular weight of 454.45 g/mol, XLogP of 5.67, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamic acid is sourced from PubChem (CID 162577425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).