butyl-[[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]carbamic acid

C24H24Cl2F6N2O2 — CID 174738871

About butyl-[[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]carbamic acid

butyl-[[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]carbamic acid (PubChem CID 174738871) has the molecular formula C24H24Cl2F6N2O2 and a molecular weight of 557.36 g/mol. Its IUPAC name is butyl-[[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]carbamic acid.

Molecular Properties

• Compound Name: butyl-[[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]carbamic acid
• PubChem CID: 174738871
• Molecular Formula: C24H24Cl2F6N2O2
• Molecular Weight: 557.36 g/mol
• Exact Mass: 556.11
• IUPAC Name: butyl-[[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]carbamic acid
• SMILES: CCCCN(Cc1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C(F)(F)F)C(=O)O
• InChI: InChI=1S/C24H24Cl2F6N2O2/c1-2-3-7-33(21(35)36)13-15-4-5-19(12-20(15)23(27,28)29)34-8-6-22(14-34,24(30,31)32)16-9-17(25)11-18(26)10-16/h4-5,9-12H,2-3,6-8,13-14H2,1H3,(H,35,36)
• InChIKey: RDIZTRVBBVVPRN-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 43.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.36
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl-[[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]carbamic acid?

The IUPAC name of butyl-[[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]carbamic acid (CID 174738871) is butyl-[[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]carbamic acid.

What is the SMILES notation for butyl-[[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]carbamic acid?

The canonical SMILES for butyl-[[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]carbamic acid is CCCCN(Cc1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C(F)(F)F)C(=O)O.

What is the InChIKey of butyl-[[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]carbamic acid?

The InChIKey is RDIZTRVBBVVPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2F6N2O2/c1-2-3-7-33(21(35)36)13-15-4-5-19(12-20(15)23(27,28)29)34-8-6-22(14-34,24(30,31)32)16-9-17(25)11-18(26)10-16/h4-5,9-12H,2-3,6-8,13-14H2,1H3,(H,35,36).

What are the key properties of butyl-[[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]carbamic acid?

butyl-[[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]carbamic acid has a molecular weight of 557.36 g/mol, XLogP of 8.00, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for butyl-[[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]carbamic acid is sourced from PubChem (CID 174738871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).