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

C29H30ClFN4O4 — CID 134611182

IUPAC2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
SMILESCOCCn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C29H30ClFN4O4/c1-38-14-13-35-26-15-20(29(36)37)6-8-25(26)32-27(35)17-34-11-9-19(10-12-34)24-3-2-4-28(33-24)39-18-21-5-7-22(30)16-23(21)31/h2-8,15-16,19H,9-14,17-18H2,1H3,(H,36,37)
InChIKeyUZWPHEBZMXBQBX-UHFFFAOYSA-N
MW553.03 g/mol
LogP5.53
Rot. Bonds10

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

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (PubChem CID 134611182) has the molecular formula C29H30ClFN4O4 and a molecular weight of 553.03 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
PubChem CID134611182
Molecular FormulaC29H30ClFN4O4
Molecular Weight553.03 g/mol
Exact Mass552.19
IUPAC Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
SMILESCOCCn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C29H30ClFN4O4/c1-38-14-13-35-26-15-20(29(36)37)6-8-25(26)32-27(35)17-34-11-9-19(10-12-34)24-3-2-4-28(33-24)39-18-21-5-7-22(30)16-23(21)31/h2-8,15-16,19H,9-14,17-18H2,1H3,(H,36,37)
InChIKeyUZWPHEBZMXBQBX-UHFFFAOYSA-N
XLogP5.53
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.03
LogP ≤ 55.53
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-methoxyethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (CID 134611182) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)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-methoxyethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is COCCn1c(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-methoxyethyl)benzimidazole-5-carboxylic acid?
The InChIKey is UZWPHEBZMXBQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN4O4/c1-38-14-13-35-26-15-20(29(36)37)6-8-25(26)32-27(35)17-34-11-9-19(10-12-34)24-3-2-4-28(33-24)39-18-21-5-7-22(30)16-23(21)31/h2-8,15-16,19H,9-14,17-18H2,1H3,(H,36,37).
What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid has a molecular weight of 553.03 g/mol, XLogP of 5.53, 10 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-methoxyethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 134611182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).