1-[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]ethyl-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]carbamic acid

C28H34F3N3O4 — CID 69332320

About 1-[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]ethyl-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]carbamic acid

1-[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]ethyl-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]carbamic acid (PubChem CID 69332320) has the molecular formula C28H34F3N3O4 and a molecular weight of 533.59 g/mol. Its IUPAC name is 1-[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]ethyl-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]carbamic acid.

Molecular Properties

• Compound Name: 1-[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]ethyl-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]carbamic acid
• PubChem CID: 69332320
• Molecular Formula: C28H34F3N3O4
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.25
• IUPAC Name: 1-[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]ethyl-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]carbamic acid
• SMILES: CCN(CC1CCCC1)c1cc2c(cc1C(C)N(Cc1cc([N+](=O)[O-])cc(C(F)(F)F)c1)C(=O)O)CCC2
• InChI: InChI=1S/C28H34F3N3O4/c1-3-32(16-19-7-4-5-8-19)26-14-22-10-6-9-21(22)13-25(26)18(2)33(27(35)36)17-20-11-23(28(29,30)31)15-24(12-20)34(37)38/h11-15,18-19H,3-10,16-17H2,1-2H3,(H,35,36)
• InChIKey: KILCLMPPDBXFMA-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 86.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]ethyl-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]carbamic acid?

The IUPAC name of 1-[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]ethyl-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]carbamic acid (CID 69332320) is 1-[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]ethyl-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]carbamic acid.

What is the SMILES notation for 1-[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]ethyl-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]carbamic acid?

The canonical SMILES for 1-[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]ethyl-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]carbamic acid is CCN(CC1CCCC1)c1cc2c(cc1C(C)N(Cc1cc([N+](=O)[O-])cc(C(F)(F)F)c1)C(=O)O)CCC2.

What is the InChIKey of 1-[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]ethyl-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]carbamic acid?

The InChIKey is KILCLMPPDBXFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N3O4/c1-3-32(16-19-7-4-5-8-19)26-14-22-10-6-9-21(22)13-25(26)18(2)33(27(35)36)17-20-11-23(28(29,30)31)15-24(12-20)34(37)38/h11-15,18-19H,3-10,16-17H2,1-2H3,(H,35,36).

What are the key properties of 1-[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]ethyl-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]carbamic acid?

1-[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]ethyl-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]carbamic acid has a molecular weight of 533.59 g/mol, XLogP of 7.36, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]ethyl-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]carbamic acid is sourced from PubChem (CID 69332320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).