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

C29H35BrFN3O2 — CID 58324272

IUPAC1-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
SMILESCc1cc(Br)ccc1Cc1c(C(=O)COCC2CC2)cc2c(ncn2CCCN2CCCCC2)c1F
InChIInChI=1S/C29H35BrFN3O2/c1-20-14-23(30)9-8-22(20)15-25-24(27(35)18-36-17-21-6-7-21)16-26-29(28(25)31)32-19-34(26)13-5-12-33-10-3-2-4-11-33/h8-9,14,16,19,21H,2-7,10-13,15,17-18H2,1H3
InChIKeyUZMPVFKCCXMKCT-UHFFFAOYSA-N
MW556.52 g/mol
LogP6.32
Rot. Bonds11

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

1-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone (PubChem CID 58324272) has the molecular formula C29H35BrFN3O2 and a molecular weight of 556.52 g/mol. Its IUPAC name is 1-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone.

Molecular Properties

Compound Name1-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
PubChem CID58324272
Molecular FormulaC29H35BrFN3O2
Molecular Weight556.52 g/mol
Exact Mass555.19
IUPAC Name1-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
SMILESCc1cc(Br)ccc1Cc1c(C(=O)COCC2CC2)cc2c(ncn2CCCN2CCCCC2)c1F
InChIInChI=1S/C29H35BrFN3O2/c1-20-14-23(30)9-8-22(20)15-25-24(27(35)18-36-17-21-6-7-21)16-26-29(28(25)31)32-19-34(26)13-5-12-33-10-3-2-4-11-33/h8-9,14,16,19,21H,2-7,10-13,15,17-18H2,1H3
InChIKeyUZMPVFKCCXMKCT-UHFFFAOYSA-N
XLogP6.32
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.52
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
The IUPAC name of 1-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone (CID 58324272) is 1-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone.
What is the SMILES notation for 1-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
The canonical SMILES for 1-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone is Cc1cc(Br)ccc1Cc1c(C(=O)COCC2CC2)cc2c(ncn2CCCN2CCCCC2)c1F.
What is the InChIKey of 1-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
The InChIKey is UZMPVFKCCXMKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35BrFN3O2/c1-20-14-23(30)9-8-22(20)15-25-24(27(35)18-36-17-21-6-7-21)16-26-29(28(25)31)32-19-34(26)13-5-12-33-10-3-2-4-11-33/h8-9,14,16,19,21H,2-7,10-13,15,17-18H2,1H3.
What are the key properties of 1-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
1-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone has a molecular weight of 556.52 g/mol, XLogP of 6.32, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone is sourced from PubChem (CID 58324272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).