(2S)-2-[[4-[[3-(3,5-dichlorophenyl)-5-[1-methyl-6-(trifluoromethoxy)benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid

C29H22Cl2F3N5O4 — CID 154257380

About (2S)-2-[[4-[[3-(3,5-dichlorophenyl)-5-[1-methyl-6-(trifluoromethoxy)benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid

(2S)-2-[[4-[[3-(3,5-dichlorophenyl)-5-[1-methyl-6-(trifluoromethoxy)benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid (PubChem CID 154257380) has the molecular formula C29H22Cl2F3N5O4 and a molecular weight of 632.43 g/mol. Its IUPAC name is (2S)-2-[[4-[[3-(3,5-dichlorophenyl)-5-[1-methyl-6-(trifluoromethoxy)benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[3-(3,5-dichlorophenyl)-5-[1-methyl-6-(trifluoromethoxy)benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
• PubChem CID: 154257380
• Molecular Formula: C29H22Cl2F3N5O4
• Molecular Weight: 632.43 g/mol
• Exact Mass: 631.10
• IUPAC Name: (2S)-2-[[4-[[3-(3,5-dichlorophenyl)-5-[1-methyl-6-(trifluoromethoxy)benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
• SMILES: C[C@H](NC(=O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2nc3ccc(OC(F)(F)F)cc3n2C)cc1)C(=O)O
• InChI: InChI=1S/C29H22Cl2F3N5O4/c1-15(28(41)42)35-27(40)17-5-3-16(4-6-17)14-39-25(13-23(37-39)18-9-19(30)11-20(31)10-18)26-36-22-8-7-21(43-29(32,33)34)12-24(22)38(26)2/h3-13,15H,14H2,1-2H3,(H,35,40)(H,41,42)/t15-/m0/s1
• InChIKey: WDBLWYRDBNQMOG-HNNXBMFYSA-N
• XLogP: 6.56
• TPSA: 111.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.43
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[3-(3,5-dichlorophenyl)-5-[1-methyl-6-(trifluoromethoxy)benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[4-[[3-(3,5-dichlorophenyl)-5-[1-methyl-6-(trifluoromethoxy)benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid (CID 154257380) is (2S)-2-[[4-[[3-(3,5-dichlorophenyl)-5-[1-methyl-6-(trifluoromethoxy)benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[4-[[3-(3,5-dichlorophenyl)-5-[1-methyl-6-(trifluoromethoxy)benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[4-[[3-(3,5-dichlorophenyl)-5-[1-methyl-6-(trifluoromethoxy)benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid is C[C@H](NC(=O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2nc3ccc(OC(F)(F)F)cc3n2C)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[[4-[[3-(3,5-dichlorophenyl)-5-[1-methyl-6-(trifluoromethoxy)benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?

The InChIKey is WDBLWYRDBNQMOG-HNNXBMFYSA-N. The full InChI is InChI=1S/C29H22Cl2F3N5O4/c1-15(28(41)42)35-27(40)17-5-3-16(4-6-17)14-39-25(13-23(37-39)18-9-19(30)11-20(31)10-18)26-36-22-8-7-21(43-29(32,33)34)12-24(22)38(26)2/h3-13,15H,14H2,1-2H3,(H,35,40)(H,41,42)/t15-/m0/s1.

What are the key properties of (2S)-2-[[4-[[3-(3,5-dichlorophenyl)-5-[1-methyl-6-(trifluoromethoxy)benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?

(2S)-2-[[4-[[3-(3,5-dichlorophenyl)-5-[1-methyl-6-(trifluoromethoxy)benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid has a molecular weight of 632.43 g/mol, XLogP of 6.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[3-(3,5-dichlorophenyl)-5-[1-methyl-6-(trifluoromethoxy)benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 154257380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).