2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(1-methylimidazol-4-yl)ethyl]benzimidazole-5-carboxylic acid

C34H33ClFN5O4 — CID 146608990

IUPAC2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(1-methylimidazol-4-yl)ethyl]benzimidazole-5-carboxylic acid
SMILESCn1cnc(CCn2c(CN3CCC(c4cccc5c4OC(C)(c4ccc(Cl)cc4F)O5)CC3)nc3ccc(C(=O)O)cc32)c1
InChIInChI=1S/C34H33ClFN5O4/c1-34(26-8-7-23(35)17-27(26)36)44-30-5-3-4-25(32(30)45-34)21-10-13-40(14-11-21)19-31-38-28-9-6-22(33(42)43)16-29(28)41(31)15-12-24-18-39(2)20-37-24/h3-9,16-18,20-21H,10-15,19H2,1-2H3,(H,42,43)
InChIKeyZNUVUVLMHLNNDK-UHFFFAOYSA-N
MW630.12 g/mol
LogP6.53
Rot. Bonds8

About 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(1-methylimidazol-4-yl)ethyl]benzimidazole-5-carboxylic acid

2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(1-methylimidazol-4-yl)ethyl]benzimidazole-5-carboxylic acid (PubChem CID 146608990) has the molecular formula C34H33ClFN5O4 and a molecular weight of 630.12 g/mol. Its IUPAC name is 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(1-methylimidazol-4-yl)ethyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(1-methylimidazol-4-yl)ethyl]benzimidazole-5-carboxylic acid
PubChem CID146608990
Molecular FormulaC34H33ClFN5O4
Molecular Weight630.12 g/mol
Exact Mass629.22
IUPAC Name2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(1-methylimidazol-4-yl)ethyl]benzimidazole-5-carboxylic acid
SMILESCn1cnc(CCn2c(CN3CCC(c4cccc5c4OC(C)(c4ccc(Cl)cc4F)O5)CC3)nc3ccc(C(=O)O)cc32)c1
InChIInChI=1S/C34H33ClFN5O4/c1-34(26-8-7-23(35)17-27(26)36)44-30-5-3-4-25(32(30)45-34)21-10-13-40(14-11-21)19-31-38-28-9-6-22(33(42)43)16-29(28)41(31)15-12-24-18-39(2)20-37-24/h3-9,16-18,20-21H,10-15,19H2,1-2H3,(H,42,43)
InChIKeyZNUVUVLMHLNNDK-UHFFFAOYSA-N
XLogP6.53
TPSA94.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.12
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(1-methylimidazol-4-yl)ethyl]benzimidazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(1-methylimidazol-4-yl)ethyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(1-methylimidazol-4-yl)ethyl]benzimidazole-5-carboxylic acid (CID 146608990) is 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(1-methylimidazol-4-yl)ethyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(1-methylimidazol-4-yl)ethyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(1-methylimidazol-4-yl)ethyl]benzimidazole-5-carboxylic acid is Cn1cnc(CCn2c(CN3CCC(c4cccc5c4OC(C)(c4ccc(Cl)cc4F)O5)CC3)nc3ccc(C(=O)O)cc32)c1.
What is the InChIKey of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(1-methylimidazol-4-yl)ethyl]benzimidazole-5-carboxylic acid?
The InChIKey is ZNUVUVLMHLNNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClFN5O4/c1-34(26-8-7-23(35)17-27(26)36)44-30-5-3-4-25(32(30)45-34)21-10-13-40(14-11-21)19-31-38-28-9-6-22(33(42)43)16-29(28)41(31)15-12-24-18-39(2)20-37-24/h3-9,16-18,20-21H,10-15,19H2,1-2H3,(H,42,43).
What are the key properties of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(1-methylimidazol-4-yl)ethyl]benzimidazole-5-carboxylic acid?
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(1-methylimidazol-4-yl)ethyl]benzimidazole-5-carboxylic acid has a molecular weight of 630.12 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(1-methylimidazol-4-yl)ethyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 146608990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).