1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2,2-difluoroethoxy)indol-2-yl]-2-methylphenyl]carbamate

C26H24F5N3O3 — CID 59425817

About 1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2,2-difluoroethoxy)indol-2-yl]-2-methylphenyl]carbamate

1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2,2-difluoroethoxy)indol-2-yl]-2-methylphenyl]carbamate (PubChem CID 59425817) has the molecular formula C26H24F5N3O3 and a molecular weight of 521.49 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2,2-difluoroethoxy)indol-2-yl]-2-methylphenyl]carbamate.

Molecular Properties

• Compound Name: 1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2,2-difluoroethoxy)indol-2-yl]-2-methylphenyl]carbamate
• PubChem CID: 59425817
• Molecular Formula: C26H24F5N3O3
• Molecular Weight: 521.49 g/mol
• Exact Mass: 521.17
• IUPAC Name: 1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2,2-difluoroethoxy)indol-2-yl]-2-methylphenyl]carbamate
• SMILES: Cc1cc(-c2c(C#N)c3ccc(OCC(F)F)cc3n2C2CCC2)ccc1NC(=O)OC(C)C(F)(F)F
• InChI: InChI=1S/C26H24F5N3O3/c1-14-10-16(6-9-21(14)33-25(35)37-15(2)26(29,30)31)24-20(12-32)19-8-7-18(36-13-23(27)28)11-22(19)34(24)17-4-3-5-17/h6-11,15,17,23H,3-5,13H2,1-2H3,(H,33,35)
• InChIKey: MEHYDJNIPMLGHO-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 76.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.49
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2,2-difluoroethoxy)indol-2-yl]-2-methylphenyl]carbamate?

The IUPAC name of 1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2,2-difluoroethoxy)indol-2-yl]-2-methylphenyl]carbamate (CID 59425817) is 1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2,2-difluoroethoxy)indol-2-yl]-2-methylphenyl]carbamate.

What is the SMILES notation for 1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2,2-difluoroethoxy)indol-2-yl]-2-methylphenyl]carbamate?

The canonical SMILES for 1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2,2-difluoroethoxy)indol-2-yl]-2-methylphenyl]carbamate is Cc1cc(-c2c(C#N)c3ccc(OCC(F)F)cc3n2C2CCC2)ccc1NC(=O)OC(C)C(F)(F)F.

What is the InChIKey of 1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2,2-difluoroethoxy)indol-2-yl]-2-methylphenyl]carbamate?

The InChIKey is MEHYDJNIPMLGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F5N3O3/c1-14-10-16(6-9-21(14)33-25(35)37-15(2)26(29,30)31)24-20(12-32)19-8-7-18(36-13-23(27)28)11-22(19)34(24)17-4-3-5-17/h6-11,15,17,23H,3-5,13H2,1-2H3,(H,33,35).

What are the key properties of 1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2,2-difluoroethoxy)indol-2-yl]-2-methylphenyl]carbamate?

1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2,2-difluoroethoxy)indol-2-yl]-2-methylphenyl]carbamate has a molecular weight of 521.49 g/mol, XLogP of 7.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2,2-difluoroethoxy)indol-2-yl]-2-methylphenyl]carbamate is sourced from PubChem (CID 59425817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).