3-[2-[2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethoxy)-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide

C31H21F8N5O3 — CID 90150099

About 3-[2-[2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethoxy)-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide

3-[2-[2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethoxy)-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide (PubChem CID 90150099) has the molecular formula C31H21F8N5O3 and a molecular weight of 663.53 g/mol. Its IUPAC name is 3-[2-[2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethoxy)-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-[2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethoxy)-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
• PubChem CID: 90150099
• Molecular Formula: C31H21F8N5O3
• Molecular Weight: 663.53 g/mol
• Exact Mass: 663.15
• IUPAC Name: 3-[2-[2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethoxy)-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
• SMILES: NC(=O)c1cccc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2c(C(F)(F)F)nc3ccc(OC(F)(F)F)cc32)c1
• InChI: InChI=1S/C31H21F8N5O3/c32-19-9-16(10-20(33)13-19)11-24(27-22(5-2-8-41-27)17-3-1-4-18(12-17)28(40)46)42-26(45)15-44-25-14-21(47-31(37,38)39)6-7-23(25)43-29(44)30(34,35)36/h1-10,12-14,24H,11,15H2,(H2,40,46)(H,42,45)
• InChIKey: WXCJYAZHASCWCD-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 112.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.53
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethoxy)-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide?

The IUPAC name of 3-[2-[2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethoxy)-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide (CID 90150099) is 3-[2-[2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethoxy)-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide.

What is the SMILES notation for 3-[2-[2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethoxy)-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide?

The canonical SMILES for 3-[2-[2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethoxy)-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide is NC(=O)c1cccc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2c(C(F)(F)F)nc3ccc(OC(F)(F)F)cc32)c1.

What is the InChIKey of 3-[2-[2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethoxy)-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide?

The InChIKey is WXCJYAZHASCWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21F8N5O3/c32-19-9-16(10-20(33)13-19)11-24(27-22(5-2-8-41-27)17-3-1-4-18(12-17)28(40)46)42-26(45)15-44-25-14-21(47-31(37,38)39)6-7-23(25)43-29(44)30(34,35)36/h1-10,12-14,24H,11,15H2,(H2,40,46)(H,42,45).

What are the key properties of 3-[2-[2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethoxy)-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide?

3-[2-[2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethoxy)-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide has a molecular weight of 663.53 g/mol, XLogP of 6.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethoxy)-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide is sourced from PubChem (CID 90150099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).