2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-ethoxypropyl)benzimidazole-5-carboxylic acid

C31H34ClFN4O4 — CID 139208601

IUPAC2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-ethoxypropyl)benzimidazole-5-carboxylic acid
SMILESCCOC(C)Cn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C31H34ClFN4O4/c1-3-40-20(2)17-37-28-15-22(31(38)39)8-10-27(28)34-29(37)18-36-13-11-21(12-14-36)26-5-4-6-30(35-26)41-19-23-7-9-24(32)16-25(23)33/h4-10,15-16,20-21H,3,11-14,17-19H2,1-2H3,(H,38,39)
InChIKeyBLQJPTDECJOAOX-UHFFFAOYSA-N
MW581.09 g/mol
LogP6.31
Rot. Bonds11

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-ethoxypropyl)benzimidazole-5-carboxylic acid

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-ethoxypropyl)benzimidazole-5-carboxylic acid (PubChem CID 139208601) has the molecular formula C31H34ClFN4O4 and a molecular weight of 581.09 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-ethoxypropyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-ethoxypropyl)benzimidazole-5-carboxylic acid
PubChem CID139208601
Molecular FormulaC31H34ClFN4O4
Molecular Weight581.09 g/mol
Exact Mass580.23
IUPAC Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-ethoxypropyl)benzimidazole-5-carboxylic acid
SMILESCCOC(C)Cn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C31H34ClFN4O4/c1-3-40-20(2)17-37-28-15-22(31(38)39)8-10-27(28)34-29(37)18-36-13-11-21(12-14-36)26-5-4-6-30(35-26)41-19-23-7-9-24(32)16-25(23)33/h4-10,15-16,20-21H,3,11-14,17-19H2,1-2H3,(H,38,39)
InChIKeyBLQJPTDECJOAOX-UHFFFAOYSA-N
XLogP6.31
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.09
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-ethoxypropyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-ethoxypropyl)benzimidazole-5-carboxylic acid (CID 139208601) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-ethoxypropyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-ethoxypropyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-ethoxypropyl)benzimidazole-5-carboxylic acid is CCOC(C)Cn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2ccc(C(=O)O)cc21.
What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-ethoxypropyl)benzimidazole-5-carboxylic acid?
The InChIKey is BLQJPTDECJOAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClFN4O4/c1-3-40-20(2)17-37-28-15-22(31(38)39)8-10-27(28)34-29(37)18-36-13-11-21(12-14-36)26-5-4-6-30(35-26)41-19-23-7-9-24(32)16-25(23)33/h4-10,15-16,20-21H,3,11-14,17-19H2,1-2H3,(H,38,39).
What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-ethoxypropyl)benzimidazole-5-carboxylic acid?
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-ethoxypropyl)benzimidazole-5-carboxylic acid has a molecular weight of 581.09 g/mol, XLogP of 6.31, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-ethoxypropyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 139208601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).