2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-3-pyridinyl]oxy]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid

C27H26Cl2N4O4 — CID 164601518

IUPAC2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-3-pyridinyl]oxy]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid
SMILESCn1c(CN2CCC(Oc3cccnc3COc3ccc(Cl)cc3Cl)CC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C27H26Cl2N4O4/c1-32-23-13-17(27(34)35)4-6-21(23)31-26(32)15-33-11-8-19(9-12-33)37-25-3-2-10-30-22(25)16-36-24-7-5-18(28)14-20(24)29/h2-7,10,13-14,19H,8-9,11-12,15-16H2,1H3,(H,34,35)
InChIKeyCJVSKTZXWLKHIO-UHFFFAOYSA-N
MW541.44 g/mol
LogP5.60
Rot. Bonds8

About 2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-3-pyridinyl]oxy]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid

2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-3-pyridinyl]oxy]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid (PubChem CID 164601518) has the molecular formula C27H26Cl2N4O4 and a molecular weight of 541.44 g/mol. Its IUPAC name is 2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-3-pyridinyl]oxy]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-3-pyridinyl]oxy]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid
PubChem CID164601518
Molecular FormulaC27H26Cl2N4O4
Molecular Weight541.44 g/mol
Exact Mass540.13
IUPAC Name2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-3-pyridinyl]oxy]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid
SMILESCn1c(CN2CCC(Oc3cccnc3COc3ccc(Cl)cc3Cl)CC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C27H26Cl2N4O4/c1-32-23-13-17(27(34)35)4-6-21(23)31-26(32)15-33-11-8-19(9-12-33)37-25-3-2-10-30-22(25)16-36-24-7-5-18(28)14-20(24)29/h2-7,10,13-14,19H,8-9,11-12,15-16H2,1H3,(H,34,35)
InChIKeyCJVSKTZXWLKHIO-UHFFFAOYSA-N
XLogP5.60
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.44
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-3-pyridinyl]oxy]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid with MolForge

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Related Compounds

2-[[4-[2-[(2,4-dichlorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid
CID 164601743
2-[[4-[2-[(4-chloro-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid
CID 164602221
2-[[4-[2-[(2,4-dichlorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
CID 164602037
2,4-dichloro-1-phenylmethoxybenzene;3-methyl-2-(pyrrolidin-1-ylmethyl)benzimidazole-5-carboxylic acid;2H-oxete
CID 166114084
2-[[4-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperazin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;ethane;oxetane
CID 164601916
2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 164601669
2-[[4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;ethane
CID 164601435
2-[[4-[[4-[(2,4-dichlorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(S)-oxetan-2-yl(sulfanyl)methyl]benzimidazole-5-carboxylic acid
CID 164601803
2-[[3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]-2,5-dihydropyrrol-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;2H-oxete
CID 166114319
6-chloro-2-[(2,4-dichlorophenoxy)methyl]-1-methylbenzimidazole
CID 46310358
2-[[4-[[3-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid
CID 170938265
2-[[(3R)-3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 166113994

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-3-pyridinyl]oxy]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-3-pyridinyl]oxy]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid (CID 164601518) is 2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-3-pyridinyl]oxy]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-3-pyridinyl]oxy]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-3-pyridinyl]oxy]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid is Cn1c(CN2CCC(Oc3cccnc3COc3ccc(Cl)cc3Cl)CC2)nc2ccc(C(=O)O)cc21.
What is the InChIKey of 2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-3-pyridinyl]oxy]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid?
The InChIKey is CJVSKTZXWLKHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N4O4/c1-32-23-13-17(27(34)35)4-6-21(23)31-26(32)15-33-11-8-19(9-12-33)37-25-3-2-10-30-22(25)16-36-24-7-5-18(28)14-20(24)29/h2-7,10,13-14,19H,8-9,11-12,15-16H2,1H3,(H,34,35).
What are the key properties of 2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-3-pyridinyl]oxy]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid?
2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-3-pyridinyl]oxy]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid has a molecular weight of 541.44 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-3-pyridinyl]oxy]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 164601518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).