N-[(4-tert-butylphenyl)methyl]-4-fluoro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide

C29H28F4N2O — CID 86603128

About N-[(4-tert-butylphenyl)methyl]-4-fluoro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide

N-[(4-tert-butylphenyl)methyl]-4-fluoro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide (PubChem CID 86603128) has the molecular formula C29H28F4N2O and a molecular weight of 496.55 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-4-fluoro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide.

Molecular Properties

• Compound Name: N-[(4-tert-butylphenyl)methyl]-4-fluoro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide
• PubChem CID: 86603128
• Molecular Formula: C29H28F4N2O
• Molecular Weight: 496.55 g/mol
• Exact Mass: 496.21
• IUPAC Name: N-[(4-tert-butylphenyl)methyl]-4-fluoro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide
• SMILES: CC(C)(C)c1ccc(CN(CCc2cccc(C(F)(F)F)c2)C(=O)c2ccc(F)c3cc[nH]c23)cc1
• InChI: InChI=1S/C29H28F4N2O/c1-28(2,3)21-9-7-20(8-10-21)18-35(16-14-19-5-4-6-22(17-19)29(31,32)33)27(36)24-11-12-25(30)23-13-15-34-26(23)24/h4-13,15,17,34H,14,16,18H2,1-3H3
• InChIKey: QWTPJGJKYUZQCQ-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 36.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.55
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-4-fluoro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide?

The IUPAC name of N-[(4-tert-butylphenyl)methyl]-4-fluoro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide (CID 86603128) is N-[(4-tert-butylphenyl)methyl]-4-fluoro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide.

What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-4-fluoro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide?

The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-4-fluoro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide is CC(C)(C)c1ccc(CN(CCc2cccc(C(F)(F)F)c2)C(=O)c2ccc(F)c3cc[nH]c23)cc1.

What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-4-fluoro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide?

The InChIKey is QWTPJGJKYUZQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F4N2O/c1-28(2,3)21-9-7-20(8-10-21)18-35(16-14-19-5-4-6-22(17-19)29(31,32)33)27(36)24-11-12-25(30)23-13-15-34-26(23)24/h4-13,15,17,34H,14,16,18H2,1-3H3.

What are the key properties of N-[(4-tert-butylphenyl)methyl]-4-fluoro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide?

N-[(4-tert-butylphenyl)methyl]-4-fluoro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide has a molecular weight of 496.55 g/mol, XLogP of 7.51, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-tert-butylphenyl)methyl]-4-fluoro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide is sourced from PubChem (CID 86603128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).