(2S)-2-[5,6-dichloro-2-[(2-fluorophenyl)methyl]benzimidazol-1-yl]-N-(2-methylpropyl)butanamide

C22H24Cl2FN3O — CID 97037004

About (2S)-2-[5,6-dichloro-2-[(2-fluorophenyl)methyl]benzimidazol-1-yl]-N-(2-methylpropyl)butanamide

(2S)-2-[5,6-dichloro-2-[(2-fluorophenyl)methyl]benzimidazol-1-yl]-N-(2-methylpropyl)butanamide (PubChem CID 97037004) has the molecular formula C22H24Cl2FN3O and a molecular weight of 436.36 g/mol. Its IUPAC name is (2S)-2-[5,6-dichloro-2-[(2-fluorophenyl)methyl]benzimidazol-1-yl]-N-(2-methylpropyl)butanamide.

Molecular Properties

• Compound Name: (2S)-2-[5,6-dichloro-2-[(2-fluorophenyl)methyl]benzimidazol-1-yl]-N-(2-methylpropyl)butanamide
• PubChem CID: 97037004
• Molecular Formula: C22H24Cl2FN3O
• Molecular Weight: 436.36 g/mol
• Exact Mass: 435.13
• IUPAC Name: (2S)-2-[5,6-dichloro-2-[(2-fluorophenyl)methyl]benzimidazol-1-yl]-N-(2-methylpropyl)butanamide
• SMILES: CC[C@@H](C(=O)NCC(C)C)n1c(Cc2ccccc2F)nc2cc(Cl)c(Cl)cc21
• InChI: InChI=1S/C22H24Cl2FN3O/c1-4-19(22(29)26-12-13(2)3)28-20-11-16(24)15(23)10-18(20)27-21(28)9-14-7-5-6-8-17(14)25/h5-8,10-11,13,19H,4,9,12H2,1-3H3,(H,26,29)/t19-/m0/s1
• InChIKey: YCLKZCUXSHKJEC-IBGZPJMESA-N
• XLogP: 5.80
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.36
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5,6-dichloro-2-[(2-fluorophenyl)methyl]benzimidazol-1-yl]-N-(2-methylpropyl)butanamide?

The IUPAC name of (2S)-2-[5,6-dichloro-2-[(2-fluorophenyl)methyl]benzimidazol-1-yl]-N-(2-methylpropyl)butanamide (CID 97037004) is (2S)-2-[5,6-dichloro-2-[(2-fluorophenyl)methyl]benzimidazol-1-yl]-N-(2-methylpropyl)butanamide.

What is the SMILES notation for (2S)-2-[5,6-dichloro-2-[(2-fluorophenyl)methyl]benzimidazol-1-yl]-N-(2-methylpropyl)butanamide?

The canonical SMILES for (2S)-2-[5,6-dichloro-2-[(2-fluorophenyl)methyl]benzimidazol-1-yl]-N-(2-methylpropyl)butanamide is CC[C@@H](C(=O)NCC(C)C)n1c(Cc2ccccc2F)nc2cc(Cl)c(Cl)cc21.

What is the InChIKey of (2S)-2-[5,6-dichloro-2-[(2-fluorophenyl)methyl]benzimidazol-1-yl]-N-(2-methylpropyl)butanamide?

The InChIKey is YCLKZCUXSHKJEC-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24Cl2FN3O/c1-4-19(22(29)26-12-13(2)3)28-20-11-16(24)15(23)10-18(20)27-21(28)9-14-7-5-6-8-17(14)25/h5-8,10-11,13,19H,4,9,12H2,1-3H3,(H,26,29)/t19-/m0/s1.

What are the key properties of (2S)-2-[5,6-dichloro-2-[(2-fluorophenyl)methyl]benzimidazol-1-yl]-N-(2-methylpropyl)butanamide?

(2S)-2-[5,6-dichloro-2-[(2-fluorophenyl)methyl]benzimidazol-1-yl]-N-(2-methylpropyl)butanamide has a molecular weight of 436.36 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[5,6-dichloro-2-[(2-fluorophenyl)methyl]benzimidazol-1-yl]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 97037004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).