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

C30H22F5N5O2 — CID 90168103

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

3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide (PubChem CID 90168103) has the molecular formula C30H22F5N5O2 and a molecular weight of 579.53 g/mol. Its IUPAC name is 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
• PubChem CID: 90168103
• Molecular Formula: C30H22F5N5O2
• Molecular Weight: 579.53 g/mol
• Exact Mass: 579.17
• IUPAC Name: 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
• SMILES: NC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2c(C(F)(F)F)nc3ccccc32)c1
• InChI: InChI=1S/C30H22F5N5O2/c31-20-11-17(12-21(32)15-20)13-24(27-22(7-4-10-37-27)18-5-3-6-19(14-18)28(36)42)38-26(41)16-40-25-9-2-1-8-23(25)39-29(40)30(33,34)35/h1-12,14-15,24H,13,16H2,(H2,36,42)(H,38,41)/t24-/m0/s1
• InChIKey: YEPOYGUTNXSYQT-DEOSSOPVSA-N
• XLogP: 5.59
• TPSA: 102.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.53
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide (CID 90168103) is 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide.

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

The canonical SMILES for 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide is NC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2c(C(F)(F)F)nc3ccccc32)c1.

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

The InChIKey is YEPOYGUTNXSYQT-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H22F5N5O2/c31-20-11-17(12-21(32)15-20)13-24(27-22(7-4-10-37-27)18-5-3-6-19(14-18)28(36)42)38-26(41)16-40-25-9-2-1-8-23(25)39-29(40)30(33,34)35/h1-12,14-15,24H,13,16H2,(H2,36,42)(H,38,41)/t24-/m0/s1.

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

3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide has a molecular weight of 579.53 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide is sourced from PubChem (CID 90168103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).