2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-5-methylbenzimidazole

C29H32ClFN4O2 — CID 169168509

IUPAC2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-5-methylbenzimidazole
SMILESCOCCn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2cc(C)ccc21
InChIInChI=1S/C29H32ClFN4O2/c1-20-6-9-27-26(16-20)32-28(35(27)14-15-36-2)18-34-12-10-21(11-13-34)25-4-3-5-29(33-25)37-19-22-7-8-23(30)17-24(22)31/h3-9,16-17,21H,10-15,18-19H2,1-2H3
InChIKeyLBDAFTULTQMIII-UHFFFAOYSA-N
MW523.05 g/mol
LogP6.14
Rot. Bonds9

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-5-methylbenzimidazole

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-5-methylbenzimidazole (PubChem CID 169168509) has the molecular formula C29H32ClFN4O2 and a molecular weight of 523.05 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-5-methylbenzimidazole.

Molecular Properties

Compound Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-5-methylbenzimidazole
PubChem CID169168509
Molecular FormulaC29H32ClFN4O2
Molecular Weight523.05 g/mol
Exact Mass522.22
IUPAC Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-5-methylbenzimidazole
SMILESCOCCn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2cc(C)ccc21
InChIInChI=1S/C29H32ClFN4O2/c1-20-6-9-27-26(16-20)32-28(35(27)14-15-36-2)18-34-12-10-21(11-13-34)25-4-3-5-29(33-25)37-19-22-7-8-23(30)17-24(22)31/h3-9,16-17,21H,10-15,18-19H2,1-2H3
InChIKeyLBDAFTULTQMIII-UHFFFAOYSA-N
XLogP6.14
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.05
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole
CID 175799455
6-bromo-2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine
CID 134611154
methyl 5-[[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]methyl]-2-hydroxybenzoate
CID 168678389
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]benzimidazole-5-carboxylic acid
CID 139208595
(E)-3-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)imidazol-4-yl]prop-2-enoic acid
CID 168817322
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-5-(1-methylpyrazol-3-yl)-1-(oxetan-2-ylmethyl)benzimidazole
CID 167010506
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonitrile
CID 169090513
2-[[(2S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 139208665
N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methanesulfonamide
CID 170428077
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)-5-(1H-pyrazol-5-yl)benzimidazole
CID 167011117
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(2R)-1-methoxypropan-2-yl]benzimidazole-5-carboxylic acid
CID 139208629
2-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetic acid
CID 167011429

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-5-methylbenzimidazole?
The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-5-methylbenzimidazole (CID 169168509) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-5-methylbenzimidazole.
What is the SMILES notation for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-5-methylbenzimidazole?
The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-5-methylbenzimidazole is COCCn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2cc(C)ccc21.
What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-5-methylbenzimidazole?
The InChIKey is LBDAFTULTQMIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN4O2/c1-20-6-9-27-26(16-20)32-28(35(27)14-15-36-2)18-34-12-10-21(11-13-34)25-4-3-5-29(33-25)37-19-22-7-8-23(30)17-24(22)31/h3-9,16-17,21H,10-15,18-19H2,1-2H3.
What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-5-methylbenzimidazole?
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-5-methylbenzimidazole has a molecular weight of 523.05 g/mol, XLogP of 6.14, 9 rotatable bonds, 0 hydrogen bond donors, and 6 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]-1-(2-methoxyethyl)-5-methylbenzimidazole is sourced from PubChem (CID 169168509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).