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

C30H38ClFN4O2 — CID 58324344

IUPAC1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-[4-(4-methylpiperazin-1-yl)butyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
SMILESCc1cc(Cl)ccc1Cc1c(C(=O)COCC2CC2)cc2c(ncn2CCCCN2CCN(C)CC2)c1F
InChIInChI=1S/C30H38ClFN4O2/c1-21-15-24(31)8-7-23(21)16-26-25(28(37)19-38-18-22-5-6-22)17-27-30(29(26)32)33-20-36(27)10-4-3-9-35-13-11-34(2)12-14-35/h7-8,15,17,20,22H,3-6,9-14,16,18-19H2,1-2H3
InChIKeyWTKTZJPGTFMPKT-UHFFFAOYSA-N
MW541.11 g/mol
LogP5.36
Rot. Bonds12

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

1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-[4-(4-methylpiperazin-1-yl)butyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone (PubChem CID 58324344) has the molecular formula C30H38ClFN4O2 and a molecular weight of 541.11 g/mol. Its IUPAC name is 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-[4-(4-methylpiperazin-1-yl)butyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone.

Molecular Properties

Compound Name1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-[4-(4-methylpiperazin-1-yl)butyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
PubChem CID58324344
Molecular FormulaC30H38ClFN4O2
Molecular Weight541.11 g/mol
Exact Mass540.27
IUPAC Name1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-[4-(4-methylpiperazin-1-yl)butyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
SMILESCc1cc(Cl)ccc1Cc1c(C(=O)COCC2CC2)cc2c(ncn2CCCCN2CCN(C)CC2)c1F
InChIInChI=1S/C30H38ClFN4O2/c1-21-15-24(31)8-7-23(21)16-26-25(28(37)19-38-18-22-5-6-22)17-27-30(29(26)32)33-20-36(27)10-4-3-9-35-13-11-34(2)12-14-35/h7-8,15,17,20,22H,3-6,9-14,16,18-19H2,1-2H3
InChIKeyWTKTZJPGTFMPKT-UHFFFAOYSA-N
XLogP5.36
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.11
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-[4-(4-methylpiperazin-1-yl)butyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
The IUPAC name of 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-[4-(4-methylpiperazin-1-yl)butyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone (CID 58324344) is 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-[4-(4-methylpiperazin-1-yl)butyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone.
What is the SMILES notation for 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-[4-(4-methylpiperazin-1-yl)butyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
The canonical SMILES for 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-[4-(4-methylpiperazin-1-yl)butyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone is Cc1cc(Cl)ccc1Cc1c(C(=O)COCC2CC2)cc2c(ncn2CCCCN2CCN(C)CC2)c1F.
What is the InChIKey of 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-[4-(4-methylpiperazin-1-yl)butyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
The InChIKey is WTKTZJPGTFMPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClFN4O2/c1-21-15-24(31)8-7-23(21)16-26-25(28(37)19-38-18-22-5-6-22)17-27-30(29(26)32)33-20-36(27)10-4-3-9-35-13-11-34(2)12-14-35/h7-8,15,17,20,22H,3-6,9-14,16,18-19H2,1-2H3.
What are the key properties of 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-[4-(4-methylpiperazin-1-yl)butyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-[4-(4-methylpiperazin-1-yl)butyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone has a molecular weight of 541.11 g/mol, XLogP of 5.36, 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-(4-methylpiperazin-1-yl)butyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone is sourced from PubChem (CID 58324344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).