(2S)-2-[2-[(3-chlorophenyl)methyl]benzimidazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one

C27H26ClFN4O — CID 93301110

About (2S)-2-[2-[(3-chlorophenyl)methyl]benzimidazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one

(2S)-2-[2-[(3-chlorophenyl)methyl]benzimidazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one (PubChem CID 93301110) has the molecular formula C27H26ClFN4O and a molecular weight of 476.98 g/mol. Its IUPAC name is (2S)-2-[2-[(3-chlorophenyl)methyl]benzimidazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: (2S)-2-[2-[(3-chlorophenyl)methyl]benzimidazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
• PubChem CID: 93301110
• Molecular Formula: C27H26ClFN4O
• Molecular Weight: 476.98 g/mol
• Exact Mass: 476.18
• IUPAC Name: (2S)-2-[2-[(3-chlorophenyl)methyl]benzimidazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
• SMILES: C[C@@H](C(=O)N1CCN(c2ccccc2F)CC1)n1c(Cc2cccc(Cl)c2)nc2ccccc21
• InChI: InChI=1S/C27H26ClFN4O/c1-19(27(34)32-15-13-31(14-16-32)24-11-4-2-9-22(24)29)33-25-12-5-3-10-23(25)30-26(33)18-20-7-6-8-21(28)17-20/h2-12,17,19H,13-16,18H2,1H3/t19-/m0/s1
• InChIKey: UNIIVLAPGOKXIK-IBGZPJMESA-N
• XLogP: 5.33
• TPSA: 41.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.98
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(3-chlorophenyl)methyl]benzimidazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one?

The IUPAC name of (2S)-2-[2-[(3-chlorophenyl)methyl]benzimidazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one (CID 93301110) is (2S)-2-[2-[(3-chlorophenyl)methyl]benzimidazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one.

What is the SMILES notation for (2S)-2-[2-[(3-chlorophenyl)methyl]benzimidazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one?

The canonical SMILES for (2S)-2-[2-[(3-chlorophenyl)methyl]benzimidazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one is C[C@@H](C(=O)N1CCN(c2ccccc2F)CC1)n1c(Cc2cccc(Cl)c2)nc2ccccc21.

What is the InChIKey of (2S)-2-[2-[(3-chlorophenyl)methyl]benzimidazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one?

The InChIKey is UNIIVLAPGOKXIK-IBGZPJMESA-N. The full InChI is InChI=1S/C27H26ClFN4O/c1-19(27(34)32-15-13-31(14-16-32)24-11-4-2-9-22(24)29)33-25-12-5-3-10-23(25)30-26(33)18-20-7-6-8-21(28)17-20/h2-12,17,19H,13-16,18H2,1H3/t19-/m0/s1.

What are the key properties of (2S)-2-[2-[(3-chlorophenyl)methyl]benzimidazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one?

(2S)-2-[2-[(3-chlorophenyl)methyl]benzimidazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one has a molecular weight of 476.98 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[(3-chlorophenyl)methyl]benzimidazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 93301110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).