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

C28H34ClFN4O2 — CID 58324307

IUPAC1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
SMILESCc1cc(Cl)ccc1Cc1c(C(=O)COCC2CC2)cc2c(ncn2CCN2CCN(C)CC2)c1F
InChIInChI=1S/C28H34ClFN4O2/c1-19-13-22(29)6-5-21(19)14-24-23(26(35)17-36-16-20-3-4-20)15-25-28(27(24)30)31-18-34(25)12-11-33-9-7-32(2)8-10-33/h5-6,13,15,18,20H,3-4,7-12,14,16-17H2,1-2H3
InChIKeyQBEANHRWJKMBDJ-UHFFFAOYSA-N
MW513.06 g/mol
LogP4.58
Rot. Bonds10

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

1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone (PubChem CID 58324307) has the molecular formula C28H34ClFN4O2 and a molecular weight of 513.06 g/mol. Its IUPAC name is 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone.

Molecular Properties

Compound Name1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
PubChem CID58324307
Molecular FormulaC28H34ClFN4O2
Molecular Weight513.06 g/mol
Exact Mass512.24
IUPAC Name1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
SMILESCc1cc(Cl)ccc1Cc1c(C(=O)COCC2CC2)cc2c(ncn2CCN2CCN(C)CC2)c1F
InChIInChI=1S/C28H34ClFN4O2/c1-19-13-22(29)6-5-21(19)14-24-23(26(35)17-36-16-20-3-4-20)15-25-28(27(24)30)31-18-34(25)12-11-33-9-7-32(2)8-10-33/h5-6,13,15,18,20H,3-4,7-12,14,16-17H2,1-2H3
InChIKeyQBEANHRWJKMBDJ-UHFFFAOYSA-N
XLogP4.58
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.06
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
The IUPAC name of 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone (CID 58324307) is 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone.
What is the SMILES notation for 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
The canonical SMILES for 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone is Cc1cc(Cl)ccc1Cc1c(C(=O)COCC2CC2)cc2c(ncn2CCN2CCN(C)CC2)c1F.
What is the InChIKey of 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
The InChIKey is QBEANHRWJKMBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClFN4O2/c1-19-13-22(29)6-5-21(19)14-24-23(26(35)17-36-16-20-3-4-20)15-25-28(27(24)30)31-18-34(25)12-11-33-9-7-32(2)8-10-33/h5-6,13,15,18,20H,3-4,7-12,14,16-17H2,1-2H3.
What are the key properties of 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone has a molecular weight of 513.06 g/mol, XLogP of 4.58, 10 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-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone is sourced from PubChem (CID 58324307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).