tert-butyl-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid

C25H25Cl2F3N2O2 — CID 67044827

About tert-butyl-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid

tert-butyl-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid (PubChem CID 67044827) has the molecular formula C25H25Cl2F3N2O2 and a molecular weight of 513.39 g/mol. Its IUPAC name is tert-butyl-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid
• PubChem CID: 67044827
• Molecular Formula: C25H25Cl2F3N2O2
• Molecular Weight: 513.39 g/mol
• Exact Mass: 512.12
• IUPAC Name: tert-butyl-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid
• SMILES: CC(C)(C)N(C(=O)O)C1CCc2cc(C3=NCC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)ccc21
• InChI: InChI=1S/C25H25Cl2F3N2O2/c1-23(2,3)32(22(33)34)21-7-5-14-8-15(4-6-19(14)21)20-12-24(13-31-20,25(28,29)30)16-9-17(26)11-18(27)10-16/h4,6,8-11,21H,5,7,12-13H2,1-3H3,(H,33,34)
• InChIKey: RFZSUBGLPSYOFG-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 52.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.39
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid?

The IUPAC name of tert-butyl-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid (CID 67044827) is tert-butyl-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid.

What is the SMILES notation for tert-butyl-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid?

The canonical SMILES for tert-butyl-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid is CC(C)(C)N(C(=O)O)C1CCc2cc(C3=NCC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)ccc21.

What is the InChIKey of tert-butyl-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid?

The InChIKey is RFZSUBGLPSYOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2F3N2O2/c1-23(2,3)32(22(33)34)21-7-5-14-8-15(4-6-19(14)21)20-12-24(13-31-20,25(28,29)30)16-9-17(26)11-18(27)10-16/h4,6,8-11,21H,5,7,12-13H2,1-3H3,(H,33,34).

What are the key properties of tert-butyl-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid?

tert-butyl-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid has a molecular weight of 513.39 g/mol, XLogP of 7.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid is sourced from PubChem (CID 67044827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).