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

C31H30ClFN6O3 — CID 139208624

IUPAC2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[2-(1H-imidazol-5-yl)ethyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)n(CCc3cnc[nH]3)c2c1
InChIInChI=1S/C31H30ClFN6O3/c32-23-6-4-22(25(33)15-23)18-42-30-3-1-2-26(37-30)20-8-11-38(12-9-20)17-29-36-27-7-5-21(31(40)41)14-28(27)39(29)13-10-24-16-34-19-35-24/h1-7,14-16,19-20H,8-13,17-18H2,(H,34,35)(H,40,41)
InChIKeyCSOQWHUKBVCZQO-UHFFFAOYSA-N
MW589.07 g/mol
LogP5.85
Rot. Bonds10

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

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[2-(1H-imidazol-5-yl)ethyl]benzimidazole-5-carboxylic acid (PubChem CID 139208624) has the molecular formula C31H30ClFN6O3 and a molecular weight of 589.07 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[2-(1H-imidazol-5-yl)ethyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[2-(1H-imidazol-5-yl)ethyl]benzimidazole-5-carboxylic acid
PubChem CID139208624
Molecular FormulaC31H30ClFN6O3
Molecular Weight589.07 g/mol
Exact Mass588.21
IUPAC Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[2-(1H-imidazol-5-yl)ethyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)n(CCc3cnc[nH]3)c2c1
InChIInChI=1S/C31H30ClFN6O3/c32-23-6-4-22(25(33)15-23)18-42-30-3-1-2-26(37-30)20-8-11-38(12-9-20)17-29-36-27-7-5-21(31(40)41)14-28(27)39(29)13-10-24-16-34-19-35-24/h1-7,14-16,19-20H,8-13,17-18H2,(H,34,35)(H,40,41)
InChIKeyCSOQWHUKBVCZQO-UHFFFAOYSA-N
XLogP5.85
TPSA109.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.07
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[2-(1H-imidazol-5-yl)ethyl]benzimidazole-5-carboxylic acid with MolForge

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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-(1H-imidazol-5-yl)ethyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[2-(1H-imidazol-5-yl)ethyl]benzimidazole-5-carboxylic acid (CID 139208624) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[2-(1H-imidazol-5-yl)ethyl]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-(1H-imidazol-5-yl)ethyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[2-(1H-imidazol-5-yl)ethyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)n(CCc3cnc[nH]3)c2c1.
What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[2-(1H-imidazol-5-yl)ethyl]benzimidazole-5-carboxylic acid?
The InChIKey is CSOQWHUKBVCZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClFN6O3/c32-23-6-4-22(25(33)15-23)18-42-30-3-1-2-26(37-30)20-8-11-38(12-9-20)17-29-36-27-7-5-21(31(40)41)14-28(27)39(29)13-10-24-16-34-19-35-24/h1-7,14-16,19-20H,8-13,17-18H2,(H,34,35)(H,40,41).
What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[2-(1H-imidazol-5-yl)ethyl]benzimidazole-5-carboxylic acid?
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[2-(1H-imidazol-5-yl)ethyl]benzimidazole-5-carboxylic acid has a molecular weight of 589.07 g/mol, XLogP of 5.85, 10 rotatable bonds, 2 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-(1H-imidazol-5-yl)ethyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 139208624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).