1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(3-piperazin-1-ylpropyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone

C27H31BrClFN4O2 — CID 58324290

IUPAC1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(3-piperazin-1-ylpropyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
SMILESO=C(COCC1CC1)c1cc2c(ncn2CCCN2CCNCC2)c(F)c1Cc1ccc(Br)cc1Cl
InChIInChI=1S/C27H31BrClFN4O2/c28-20-5-4-19(23(29)13-20)12-22-21(25(35)16-36-15-18-2-3-18)14-24-27(26(22)30)32-17-34(24)9-1-8-33-10-6-31-7-11-33/h4-5,13-14,17-18,31H,1-3,6-12,15-16H2
InChIKeyOWDVYZZYYGCBCG-UHFFFAOYSA-N
MW577.93 g/mol
LogP5.09
Rot. Bonds11

About 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(3-piperazin-1-ylpropyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone

1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(3-piperazin-1-ylpropyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone (PubChem CID 58324290) has the molecular formula C27H31BrClFN4O2 and a molecular weight of 577.93 g/mol. Its IUPAC name is 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(3-piperazin-1-ylpropyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone.

Molecular Properties

Compound Name1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(3-piperazin-1-ylpropyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
PubChem CID58324290
Molecular FormulaC27H31BrClFN4O2
Molecular Weight577.93 g/mol
Exact Mass576.13
IUPAC Name1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(3-piperazin-1-ylpropyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
SMILESO=C(COCC1CC1)c1cc2c(ncn2CCCN2CCNCC2)c(F)c1Cc1ccc(Br)cc1Cl
InChIInChI=1S/C27H31BrClFN4O2/c28-20-5-4-19(23(29)13-20)12-22-21(25(35)16-36-15-18-2-3-18)14-24-27(26(22)30)32-17-34(24)9-1-8-33-10-6-31-7-11-33/h4-5,13-14,17-18,31H,1-3,6-12,15-16H2
InChIKeyOWDVYZZYYGCBCG-UHFFFAOYSA-N
XLogP5.09
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.93
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(3-piperazin-1-ylpropyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
The IUPAC name of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(3-piperazin-1-ylpropyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone (CID 58324290) is 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(3-piperazin-1-ylpropyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone.
What is the SMILES notation for 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(3-piperazin-1-ylpropyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
The canonical SMILES for 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(3-piperazin-1-ylpropyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone is O=C(COCC1CC1)c1cc2c(ncn2CCCN2CCNCC2)c(F)c1Cc1ccc(Br)cc1Cl.
What is the InChIKey of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(3-piperazin-1-ylpropyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
The InChIKey is OWDVYZZYYGCBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BrClFN4O2/c28-20-5-4-19(23(29)13-20)12-22-21(25(35)16-36-15-18-2-3-18)14-24-27(26(22)30)32-17-34(24)9-1-8-33-10-6-31-7-11-33/h4-5,13-14,17-18,31H,1-3,6-12,15-16H2.
What are the key properties of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(3-piperazin-1-ylpropyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(3-piperazin-1-ylpropyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone has a molecular weight of 577.93 g/mol, XLogP of 5.09, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(3-piperazin-1-ylpropyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone is sourced from PubChem (CID 58324290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).