N-[(4-tert-butylphenyl)methyl]-5-methyl-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-indole-7-carboxamide;N-[(4-tert-butylphenyl)methyl]-2-[3-(trifluoromethoxy)phenyl]ethanamine

C50H55F6N3O3 — CID 160619672

About N-[(4-tert-butylphenyl)methyl]-5-methyl-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-indole-7-carboxamide;N-[(4-tert-butylphenyl)methyl]-2-[3-(trifluoromethoxy)phenyl]ethanamine

N-[(4-tert-butylphenyl)methyl]-5-methyl-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-indole-7-carboxamide;N-[(4-tert-butylphenyl)methyl]-2-[3-(trifluoromethoxy)phenyl]ethanamine (PubChem CID 160619672) has the molecular formula C50H55F6N3O3 and a molecular weight of 860.00 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-5-methyl-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-indole-7-carboxamide;N-[(4-tert-butylphenyl)methyl]-2-[3-(trifluoromethoxy)phenyl]ethanamine.

Molecular Properties

• Compound Name: N-[(4-tert-butylphenyl)methyl]-5-methyl-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-indole-7-carboxamide;N-[(4-tert-butylphenyl)methyl]-2-[3-(trifluoromethoxy)phenyl]ethanamine
• PubChem CID: 160619672
• Molecular Formula: C50H55F6N3O3
• Molecular Weight: 860.00 g/mol
• Exact Mass: 859.41
• IUPAC Name: N-[(4-tert-butylphenyl)methyl]-5-methyl-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-indole-7-carboxamide;N-[(4-tert-butylphenyl)methyl]-2-[3-(trifluoromethoxy)phenyl]ethanamine
• SMILES: CC(C)(C)c1ccc(CNCCc2cccc(OC(F)(F)F)c2)cc1.Cc1cc(C(=O)N(CCc2cccc(OC(F)(F)F)c2)Cc2ccc(C(C)(C)C)cc2)c2[nH]ccc2c1
• InChI: InChI=1S/C30H31F3N2O2.C20H24F3NO/c1-20-16-23-12-14-34-27(23)26(17-20)28(36)35(19-22-8-10-24(11-9-22)29(2,3)4)15-13-21-6-5-7-25(18-21)37-30(31,32)33;1-19(2,3)17-9-7-16(8-10-17)14-24-12-11-15-5-4-6-18(13-15)25-20(21,22)23/h5-12,14,16-18,34H,13,15,19H2,1-4H3;4-10,13,24H,11-12,14H2,1-3H3
• InChIKey: RGNSPFXEOLYZPG-UHFFFAOYSA-N
• XLogP: 12.77
• TPSA: 66.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.00
LogP ≤ 5	12.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-5-methyl-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-indole-7-carboxamide;N-[(4-tert-butylphenyl)methyl]-2-[3-(trifluoromethoxy)phenyl]ethanamine?

The IUPAC name of N-[(4-tert-butylphenyl)methyl]-5-methyl-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-indole-7-carboxamide;N-[(4-tert-butylphenyl)methyl]-2-[3-(trifluoromethoxy)phenyl]ethanamine (CID 160619672) is N-[(4-tert-butylphenyl)methyl]-5-methyl-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-indole-7-carboxamide;N-[(4-tert-butylphenyl)methyl]-2-[3-(trifluoromethoxy)phenyl]ethanamine.

What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-5-methyl-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-indole-7-carboxamide;N-[(4-tert-butylphenyl)methyl]-2-[3-(trifluoromethoxy)phenyl]ethanamine?

The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-5-methyl-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-indole-7-carboxamide;N-[(4-tert-butylphenyl)methyl]-2-[3-(trifluoromethoxy)phenyl]ethanamine is CC(C)(C)c1ccc(CNCCc2cccc(OC(F)(F)F)c2)cc1.Cc1cc(C(=O)N(CCc2cccc(OC(F)(F)F)c2)Cc2ccc(C(C)(C)C)cc2)c2[nH]ccc2c1.

What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-5-methyl-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-indole-7-carboxamide;N-[(4-tert-butylphenyl)methyl]-2-[3-(trifluoromethoxy)phenyl]ethanamine?

The InChIKey is RGNSPFXEOLYZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N2O2.C20H24F3NO/c1-20-16-23-12-14-34-27(23)26(17-20)28(36)35(19-22-8-10-24(11-9-22)29(2,3)4)15-13-21-6-5-7-25(18-21)37-30(31,32)33;1-19(2,3)17-9-7-16(8-10-17)14-24-12-11-15-5-4-6-18(13-15)25-20(21,22)23/h5-12,14,16-18,34H,13,15,19H2,1-4H3;4-10,13,24H,11-12,14H2,1-3H3.

What are the key properties of N-[(4-tert-butylphenyl)methyl]-5-methyl-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-indole-7-carboxamide;N-[(4-tert-butylphenyl)methyl]-2-[3-(trifluoromethoxy)phenyl]ethanamine?

N-[(4-tert-butylphenyl)methyl]-5-methyl-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-indole-7-carboxamide;N-[(4-tert-butylphenyl)methyl]-2-[3-(trifluoromethoxy)phenyl]ethanamine has a molecular weight of 860.00 g/mol, XLogP of 12.77, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-tert-butylphenyl)methyl]-5-methyl-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-indole-7-carboxamide;N-[(4-tert-butylphenyl)methyl]-2-[3-(trifluoromethoxy)phenyl]ethanamine is sourced from PubChem (CID 160619672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).