1-butyl-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxamide

C34H36F5N3O3 — CID 21085187

About 1-butyl-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxamide

1-butyl-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxamide (PubChem CID 21085187) has the molecular formula C34H36F5N3O3 and a molecular weight of 629.67 g/mol. Its IUPAC name is 1-butyl-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxamide.

Molecular Properties

• Compound Name: 1-butyl-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxamide
• PubChem CID: 21085187
• Molecular Formula: C34H36F5N3O3
• Molecular Weight: 629.67 g/mol
• Exact Mass: 629.27
• IUPAC Name: 1-butyl-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxamide
• SMILES: CCCCn1cc(C(=O)C(F)(F)F)c2ccc(C(=O)NC(Cc3cc(F)cc(F)c3)C(O)CNCc3cccc(CC)c3)cc21
• InChI: InChI=1S/C34H36F5N3O3/c1-3-5-11-42-20-28(32(44)34(37,38)39)27-10-9-24(16-30(27)42)33(45)41-29(15-23-13-25(35)17-26(36)14-23)31(43)19-40-18-22-8-6-7-21(4-2)12-22/h6-10,12-14,16-17,20,29,31,40,43H,3-5,11,15,18-19H2,1-2H3,(H,41,45)
• InChIKey: CMZQTPFMVWDXLB-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 83.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.67
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxamide?

The IUPAC name of 1-butyl-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxamide (CID 21085187) is 1-butyl-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxamide.

What is the SMILES notation for 1-butyl-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxamide?

The canonical SMILES for 1-butyl-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxamide is CCCCn1cc(C(=O)C(F)(F)F)c2ccc(C(=O)NC(Cc3cc(F)cc(F)c3)C(O)CNCc3cccc(CC)c3)cc21.

What is the InChIKey of 1-butyl-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxamide?

The InChIKey is CMZQTPFMVWDXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F5N3O3/c1-3-5-11-42-20-28(32(44)34(37,38)39)27-10-9-24(16-30(27)42)33(45)41-29(15-23-13-25(35)17-26(36)14-23)31(43)19-40-18-22-8-6-7-21(4-2)12-22/h6-10,12-14,16-17,20,29,31,40,43H,3-5,11,15,18-19H2,1-2H3,(H,41,45).

What are the key properties of 1-butyl-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxamide?

1-butyl-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxamide has a molecular weight of 629.67 g/mol, XLogP of 6.52, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxamide is sourced from PubChem (CID 21085187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).