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

C29H30ClFN4O5 — CID 139208507

IUPAC2-[[(3S,4S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-hydroxypiperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
SMILESCOCCn1c(CN2CC[C@@H](c3cccc(OCc4ccc(Cl)cc4F)n3)[C@H](O)C2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C29H30ClFN4O5/c1-39-12-11-35-25-13-18(29(37)38)6-8-24(25)32-27(35)16-34-10-9-21(26(36)15-34)23-3-2-4-28(33-23)40-17-19-5-7-20(30)14-22(19)31/h2-8,13-14,21,26,36H,9-12,15-17H2,1H3,(H,37,38)/t21-,26+/m0/s1
InChIKeyJMBWEJQHPLSOAE-HFZDXXHNSA-N
MW569.03 g/mol
LogP4.50
Rot. Bonds10

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

2-[[(3S,4S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-hydroxypiperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (PubChem CID 139208507) has the molecular formula C29H30ClFN4O5 and a molecular weight of 569.03 g/mol. Its IUPAC name is 2-[[(3S,4S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-hydroxypiperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[(3S,4S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-hydroxypiperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
PubChem CID139208507
Molecular FormulaC29H30ClFN4O5
Molecular Weight569.03 g/mol
Exact Mass568.19
IUPAC Name2-[[(3S,4S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-hydroxypiperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
SMILESCOCCn1c(CN2CC[C@@H](c3cccc(OCc4ccc(Cl)cc4F)n3)[C@H](O)C2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C29H30ClFN4O5/c1-39-12-11-35-25-13-18(29(37)38)6-8-24(25)32-27(35)16-34-10-9-21(26(36)15-34)23-3-2-4-28(33-23)40-17-19-5-7-20(30)14-22(19)31/h2-8,13-14,21,26,36H,9-12,15-17H2,1H3,(H,37,38)/t21-,26+/m0/s1
InChIKeyJMBWEJQHPLSOAE-HFZDXXHNSA-N
XLogP4.50
TPSA109.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.03
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[(3S,4S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-hydroxypiperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-hydroxypiperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[(3S,4S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-hydroxypiperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (CID 139208507) is 2-[[(3S,4S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-hydroxypiperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[(3S,4S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-hydroxypiperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[(3S,4S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-hydroxypiperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is COCCn1c(CN2CC[C@@H](c3cccc(OCc4ccc(Cl)cc4F)n3)[C@H](O)C2)nc2ccc(C(=O)O)cc21.
What is the InChIKey of 2-[[(3S,4S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-hydroxypiperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The InChIKey is JMBWEJQHPLSOAE-HFZDXXHNSA-N. The full InChI is InChI=1S/C29H30ClFN4O5/c1-39-12-11-35-25-13-18(29(37)38)6-8-24(25)32-27(35)16-34-10-9-21(26(36)15-34)23-3-2-4-28(33-23)40-17-19-5-7-20(30)14-22(19)31/h2-8,13-14,21,26,36H,9-12,15-17H2,1H3,(H,37,38)/t21-,26+/m0/s1.
What are the key properties of 2-[[(3S,4S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-hydroxypiperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
2-[[(3S,4S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-hydroxypiperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid has a molecular weight of 569.03 g/mol, XLogP of 4.50, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-hydroxypiperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 139208507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).