1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-(4-morpholin-4-ylbutyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone

C29H35ClFN3O3 — CID 58324203

About 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-(4-morpholin-4-ylbutyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone

1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-(4-morpholin-4-ylbutyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone (PubChem CID 58324203) has the molecular formula C29H35ClFN3O3 and a molecular weight of 528.07 g/mol. Its IUPAC name is 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-(4-morpholin-4-ylbutyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone.

Molecular Properties

• Compound Name: 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-(4-morpholin-4-ylbutyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
• PubChem CID: 58324203
• Molecular Formula: C29H35ClFN3O3
• Molecular Weight: 528.07 g/mol
• Exact Mass: 527.24
• IUPAC Name: 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-(4-morpholin-4-ylbutyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
• SMILES: Cc1cc(Cl)ccc1Cc1c(C(=O)COCC2CC2)cc2c(ncn2CCCCN2CCOCC2)c1F
• InChI: InChI=1S/C29H35ClFN3O3/c1-20-14-23(30)7-6-22(20)15-25-24(27(35)18-37-17-21-4-5-21)16-26-29(28(25)31)32-19-34(26)9-3-2-8-33-10-12-36-13-11-33/h6-7,14,16,19,21H,2-5,8-13,15,17-18H2,1H3
• InChIKey: ZASPXJSVDAFHGN-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 56.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.07
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-(4-morpholin-4-ylbutyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?

The IUPAC name of 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-(4-morpholin-4-ylbutyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone (CID 58324203) is 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-(4-morpholin-4-ylbutyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone.

What is the SMILES notation for 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-(4-morpholin-4-ylbutyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?

The canonical SMILES for 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-(4-morpholin-4-ylbutyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone is Cc1cc(Cl)ccc1Cc1c(C(=O)COCC2CC2)cc2c(ncn2CCCCN2CCOCC2)c1F.

What is the InChIKey of 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-(4-morpholin-4-ylbutyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?

The InChIKey is ZASPXJSVDAFHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClFN3O3/c1-20-14-23(30)7-6-22(20)15-25-24(27(35)18-37-17-21-4-5-21)16-26-29(28(25)31)32-19-34(26)9-3-2-8-33-10-12-36-13-11-33/h6-7,14,16,19,21H,2-5,8-13,15,17-18H2,1H3.

What are the key properties of 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-(4-morpholin-4-ylbutyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?

1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-(4-morpholin-4-ylbutyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone has a molecular weight of 528.07 g/mol, XLogP of 5.45, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-(4-morpholin-4-ylbutyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone is sourced from PubChem (CID 58324203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).