3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide

C31H23F5N4O2 — CID 71186941

About 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide

3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide (PubChem CID 71186941) has the molecular formula C31H23F5N4O2 and a molecular weight of 578.54 g/mol. Its IUPAC name is 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
• PubChem CID: 71186941
• Molecular Formula: C31H23F5N4O2
• Molecular Weight: 578.54 g/mol
• Exact Mass: 578.17
• IUPAC Name: 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
• SMILES: NC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(C(F)(F)F)cc23)c1
• InChI: InChI=1S/C31H23F5N4O2/c32-22-9-17(10-23(33)15-22)11-27(29-24(5-2-8-38-29)18-3-1-4-19(12-18)30(37)42)40-28(41)13-20-16-39-26-7-6-21(14-25(20)26)31(34,35)36/h1-10,12,14-16,27,39H,11,13H2,(H2,37,42)(H,40,41)/t27-/m0/s1
• InChIKey: DHLTXBZKCFYDFI-MHZLTWQESA-N
• XLogP: 6.27
• TPSA: 100.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.54
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide (CID 71186941) is 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide.

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

The canonical SMILES for 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide is NC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(C(F)(F)F)cc23)c1.

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

The InChIKey is DHLTXBZKCFYDFI-MHZLTWQESA-N. The full InChI is InChI=1S/C31H23F5N4O2/c32-22-9-17(10-23(33)15-22)11-27(29-24(5-2-8-38-29)18-3-1-4-19(12-18)30(37)42)40-28(41)13-20-16-39-26-7-6-21(14-25(20)26)31(34,35)36/h1-10,12,14-16,27,39H,11,13H2,(H2,37,42)(H,40,41)/t27-/m0/s1.

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

3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide has a molecular weight of 578.54 g/mol, XLogP of 6.27, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide is sourced from PubChem (CID 71186941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).