4-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-N-[(1R)-1-phenylbutyl]benzamide

C33H27ClFN5O4 — CID 154996018

About 4-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-N-[(1R)-1-phenylbutyl]benzamide

4-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-N-[(1R)-1-phenylbutyl]benzamide (PubChem CID 154996018) has the molecular formula C33H27ClFN5O4 and a molecular weight of 612.06 g/mol. Its IUPAC name is 4-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-N-[(1R)-1-phenylbutyl]benzamide.

Molecular Properties

• Compound Name: 4-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-N-[(1R)-1-phenylbutyl]benzamide
• PubChem CID: 154996018
• Molecular Formula: C33H27ClFN5O4
• Molecular Weight: 612.06 g/mol
• Exact Mass: 611.17
• IUPAC Name: 4-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-N-[(1R)-1-phenylbutyl]benzamide
• SMILES: CCC[C@@H](NC(=O)c1ccc(-c2c(Cl)cccc2-c2nc3cc(OC)c(F)cc3[nH]2)c(-c2n[nH]c(=O)o2)c1)c1ccccc1
• InChI: InChI=1S/C33H27ClFN5O4/c1-3-8-25(18-9-5-4-6-10-18)38-31(41)19-13-14-20(22(15-19)32-39-40-33(42)44-32)29-21(11-7-12-23(29)34)30-36-26-16-24(35)28(43-2)17-27(26)37-30/h4-7,9-17,25H,3,8H2,1-2H3,(H,36,37)(H,38,41)(H,40,42)/t25-/m1/s1
• InChIKey: MATVKIMHBAZBKA-RUZDIDTESA-N
• XLogP: 7.31
• TPSA: 125.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.06
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-N-[(1R)-1-phenylbutyl]benzamide?

The IUPAC name of 4-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-N-[(1R)-1-phenylbutyl]benzamide (CID 154996018) is 4-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-N-[(1R)-1-phenylbutyl]benzamide.

What is the SMILES notation for 4-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-N-[(1R)-1-phenylbutyl]benzamide?

The canonical SMILES for 4-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-N-[(1R)-1-phenylbutyl]benzamide is CCC[C@@H](NC(=O)c1ccc(-c2c(Cl)cccc2-c2nc3cc(OC)c(F)cc3[nH]2)c(-c2n[nH]c(=O)o2)c1)c1ccccc1.

What is the InChIKey of 4-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-N-[(1R)-1-phenylbutyl]benzamide?

The InChIKey is MATVKIMHBAZBKA-RUZDIDTESA-N. The full InChI is InChI=1S/C33H27ClFN5O4/c1-3-8-25(18-9-5-4-6-10-18)38-31(41)19-13-14-20(22(15-19)32-39-40-33(42)44-32)29-21(11-7-12-23(29)34)30-36-26-16-24(35)28(43-2)17-27(26)37-30/h4-7,9-17,25H,3,8H2,1-2H3,(H,36,37)(H,38,41)(H,40,42)/t25-/m1/s1.

What are the key properties of 4-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-N-[(1R)-1-phenylbutyl]benzamide?

4-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-N-[(1R)-1-phenylbutyl]benzamide has a molecular weight of 612.06 g/mol, XLogP of 7.31, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-N-[(1R)-1-phenylbutyl]benzamide is sourced from PubChem (CID 154996018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).