2-[[(2R)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole

C28H31ClFN5O2 — CID 139208663

IUPAC2-[[(2R)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole
SMILESCOCCn1c(CN2CCN(c3cccc(OCc4ccc(Cl)cc4F)n3)C[C@H]2C)nc2ccccc21
InChIInChI=1S/C28H31ClFN5O2/c1-20-17-34(26-8-5-9-28(32-26)37-19-21-10-11-22(29)16-23(21)30)13-12-33(20)18-27-31-24-6-3-4-7-25(24)35(27)14-15-36-2/h3-11,16,20H,12-15,17-19H2,1-2H3/t20-/m1/s1
InChIKeyHIEXSWIXRWCLAD-HXUWFJFHSA-N
MW524.04 g/mol
LogP5.16
Rot. Bonds9

About 2-[[(2R)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole

2-[[(2R)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole (PubChem CID 139208663) has the molecular formula C28H31ClFN5O2 and a molecular weight of 524.04 g/mol. Its IUPAC name is 2-[[(2R)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole.

Molecular Properties

Compound Name2-[[(2R)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole
PubChem CID139208663
Molecular FormulaC28H31ClFN5O2
Molecular Weight524.04 g/mol
Exact Mass523.22
IUPAC Name2-[[(2R)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole
SMILESCOCCn1c(CN2CCN(c3cccc(OCc4ccc(Cl)cc4F)n3)C[C@H]2C)nc2ccccc21
InChIInChI=1S/C28H31ClFN5O2/c1-20-17-34(26-8-5-9-28(32-26)37-19-21-10-11-22(29)16-23(21)30)13-12-33(20)18-27-31-24-6-3-4-7-25(24)35(27)14-15-36-2/h3-11,16,20H,12-15,17-19H2,1-2H3/t20-/m1/s1
InChIKeyHIEXSWIXRWCLAD-HXUWFJFHSA-N
XLogP5.16
TPSA55.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.04
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-((4-chlorophenoxy)methyl)-1-phenethyl-1H-benzo[d]imidazole
CID 1260808
2-(4-Chloro-phenoxymethyl)-4-((S)-3-piperidin-3-yl-propoxy)-1-((R)-3-piperidin-3-yl-propyl)-1H-benzoimidazole
CID 10509290
2-(4-Chloro-phenoxymethyl)-1-(3-piperidin-3-yl-propyl)-1H-benzoimidazole
CID 10601376
2-(4-Chlorophenoxymethyl)-4-[3-(piperidin-3-yl)propoxy]-1-[3-(piperidin-3-yl)propyl]benzimidazole
CID 10605127
2-(4-Chloro-phenoxymethyl)-4-methyl-1-(3-piperidin-3-yl-propyl)-1H-benzoimidazole
CID 10625562
2-(4-Chloro-phenoxymethyl)-7-methyl-1-(3-piperidin-3-yl-propyl)-1H-benzoimidazole
CID 10673317
2-(4-Chloro-phenoxymethyl)-4-((R)-3-piperidin-3-yl-propoxy)-1-((S)-3-piperidin-3-yl-propyl)-1H-benzoimidazole
CID 10676562
2-(4-Chloro-phenoxymethyl)-4-methyl-1-(3-piperidin-4-yl-propyl)-1H-benzoimidazole
CID 15421872
1-[3-(1-Benzyl-piperidin-4-yl)-propyl]-2-(4-chloro-phenoxymethyl)-4-methyl-1H-benzoimidazole
CID 21188508
2-(4-Chloro-phenoxymethyl)-4-methyl-1-{3-[1-(4-piperidin-1-yl-butyl)-piperidin-4-yl]-propyl}-1H-benzoimidazole
CID 21188533
2-(4-Chloro-phenoxymethyl)-4-methyl-1-[3-(1-methyl-piperidin-4-yl)-propyl]-1H-benzoimidazole
CID 21188571
2-(4-Chloro-phenoxymethyl)-4-methyl-1-[3-(1-phenethyl-piperidin-4-yl)-propyl]-1H-benzoimidazole
CID 21188602

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole?
The IUPAC name of 2-[[(2R)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole (CID 139208663) is 2-[[(2R)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole.
What is the SMILES notation for 2-[[(2R)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole?
The canonical SMILES for 2-[[(2R)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole is COCCn1c(CN2CCN(c3cccc(OCc4ccc(Cl)cc4F)n3)C[C@H]2C)nc2ccccc21.
What is the InChIKey of 2-[[(2R)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole?
The InChIKey is HIEXSWIXRWCLAD-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H31ClFN5O2/c1-20-17-34(26-8-5-9-28(32-26)37-19-21-10-11-22(29)16-23(21)30)13-12-33(20)18-27-31-24-6-3-4-7-25(24)35(27)14-15-36-2/h3-11,16,20H,12-15,17-19H2,1-2H3/t20-/m1/s1.
What are the key properties of 2-[[(2R)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole?
2-[[(2R)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole has a molecular weight of 524.04 g/mol, XLogP of 5.16, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole is sourced from PubChem (CID 139208663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).