2-[6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

C32H31ClFN3O5 — CID 146609017

IUPAC2-[6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
SMILESCOCCn1c(C2CC23CCN(c2cccc4c2OC(C)(c2ccc(Cl)cc2F)O4)CC3)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C32H31ClFN3O5/c1-31(21-8-7-20(33)17-23(21)34)41-27-5-3-4-25(28(27)42-31)36-12-10-32(11-13-36)18-22(32)29-35-24-9-6-19(30(38)39)16-26(24)37(29)14-15-40-2/h3-9,16-17,22H,10-15,18H2,1-2H3,(H,38,39)
InChIKeyXRSMEBYLZFDHKI-UHFFFAOYSA-N
MW592.07 g/mol
LogP6.59
Rot. Bonds7

About 2-[6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

2-[6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (PubChem CID 146609017) has the molecular formula C32H31ClFN3O5 and a molecular weight of 592.07 g/mol. Its IUPAC name is 2-[6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
PubChem CID146609017
Molecular FormulaC32H31ClFN3O5
Molecular Weight592.07 g/mol
Exact Mass591.19
IUPAC Name2-[6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
SMILESCOCCn1c(C2CC23CCN(c2cccc4c2OC(C)(c2ccc(Cl)cc2F)O4)CC3)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C32H31ClFN3O5/c1-31(21-8-7-20(33)17-23(21)34)41-27-5-3-4-25(28(27)42-31)36-12-10-32(11-13-36)18-22(32)29-35-24-9-6-19(30(38)39)16-26(24)37(29)14-15-40-2/h3-9,16-17,22H,10-15,18H2,1-2H3,(H,38,39)
InChIKeyXRSMEBYLZFDHKI-UHFFFAOYSA-N
XLogP6.59
TPSA86.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.07
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (CID 146609017) is 2-[6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is COCCn1c(C2CC23CCN(c2cccc4c2OC(C)(c2ccc(Cl)cc2F)O4)CC3)nc2ccc(C(=O)O)cc21.
What is the InChIKey of 2-[6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The InChIKey is XRSMEBYLZFDHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClFN3O5/c1-31(21-8-7-20(33)17-23(21)34)41-27-5-3-4-25(28(27)42-31)36-12-10-32(11-13-36)18-22(32)29-35-24-9-6-19(30(38)39)16-26(24)37(29)14-15-40-2/h3-9,16-17,22H,10-15,18H2,1-2H3,(H,38,39).
What are the key properties of 2-[6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
2-[6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid has a molecular weight of 592.07 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 146609017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).