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

C32H34ClFN4O4 — CID 139208546

IUPAC2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(4,4-dimethyloxetan-2-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCC1(C)CC(Cn2c(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)nc3ccc(C(=O)O)cc32)O1
InChIInChI=1S/C32H34ClFN4O4/c1-32(2)16-24(42-32)17-38-28-14-21(31(39)40)7-9-27(28)35-29(38)18-37-12-10-20(11-13-37)26-4-3-5-30(36-26)41-19-22-6-8-23(33)15-25(22)34/h3-9,14-15,20,24H,10-13,16-19H2,1-2H3,(H,39,40)
InChIKeyJCAOWKUHXMMLLL-UHFFFAOYSA-N
MW593.10 g/mol
LogP6.45
Rot. Bonds9

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

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(4,4-dimethyloxetan-2-yl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 139208546) has the molecular formula C32H34ClFN4O4 and a molecular weight of 593.10 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(4,4-dimethyloxetan-2-yl)methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(4,4-dimethyloxetan-2-yl)methyl]benzimidazole-5-carboxylic acid
PubChem CID139208546
Molecular FormulaC32H34ClFN4O4
Molecular Weight593.10 g/mol
Exact Mass592.23
IUPAC Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(4,4-dimethyloxetan-2-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCC1(C)CC(Cn2c(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)nc3ccc(C(=O)O)cc32)O1
InChIInChI=1S/C32H34ClFN4O4/c1-32(2)16-24(42-32)17-38-28-14-21(31(39)40)7-9-27(28)35-29(38)18-37-12-10-20(11-13-37)26-4-3-5-30(36-26)41-19-22-6-8-23(33)15-25(22)34/h3-9,14-15,20,24H,10-13,16-19H2,1-2H3,(H,39,40)
InChIKeyJCAOWKUHXMMLLL-UHFFFAOYSA-N
XLogP6.45
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.10
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(4,4-dimethyloxetan-2-yl)methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(4,4-dimethyloxetan-2-yl)methyl]benzimidazole-5-carboxylic acid (CID 139208546) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(4,4-dimethyloxetan-2-yl)methyl]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-[(4,4-dimethyloxetan-2-yl)methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(4,4-dimethyloxetan-2-yl)methyl]benzimidazole-5-carboxylic acid is CC1(C)CC(Cn2c(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)nc3ccc(C(=O)O)cc32)O1.
What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(4,4-dimethyloxetan-2-yl)methyl]benzimidazole-5-carboxylic acid?
The InChIKey is JCAOWKUHXMMLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClFN4O4/c1-32(2)16-24(42-32)17-38-28-14-21(31(39)40)7-9-27(28)35-29(38)18-37-12-10-20(11-13-37)26-4-3-5-30(36-26)41-19-22-6-8-23(33)15-25(22)34/h3-9,14-15,20,24H,10-13,16-19H2,1-2H3,(H,39,40).
What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(4,4-dimethyloxetan-2-yl)methyl]benzimidazole-5-carboxylic acid?
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(4,4-dimethyloxetan-2-yl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 593.10 g/mol, XLogP of 6.45, 9 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-[(4,4-dimethyloxetan-2-yl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 139208546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).