1-[5-(4,6-dichloro-1H-benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-2-[5-(4,5-dimethyl-1H-benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine

C44H50Cl2F6N12 — CID 91063656

IUPAC1-[5-(4,6-dichloro-1H-benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-2-[5-(4,5-dimethyl-1H-benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine
SMILESCc1ccc2[nH]c(-c3cnc(N(CCCC4CCN(C)CC4)N(CCCC4CCN(C)CC4)c4ncc(-c5nc6c(Cl)cc(Cl)cc6[nH]5)c(C(F)(F)F)n4)nc3C(F)(F)F)nc2c1C
InChIInChI=1S/C44H50Cl2F6N12/c1-25-9-10-33-35(26(25)2)57-39(55-33)30-23-53-41(59-37(30)43(47,48)49)63(15-5-7-27-11-17-61(3)18-12-27)64(16-6-8-28-13-19-62(4)20-14-28)42-54-24-31(38(60-42)44(50,51)52)40-56-34-22-29(45)21-32(46)36(34)58-40/h9-10,21-24,27-28H,5-8,11-20H2,1-4H3,(H,55,57)(H,56,58)
InChIKeyKFHZYHYEQGOAEU-UHFFFAOYSA-N
MW931.86 g/mol
LogP10.79
Rot. Bonds13

About 1-[5-(4,6-dichloro-1H-benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-2-[5-(4,5-dimethyl-1H-benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine

1-[5-(4,6-dichloro-1H-benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-2-[5-(4,5-dimethyl-1H-benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine (PubChem CID 91063656) has the molecular formula C44H50Cl2F6N12 and a molecular weight of 931.86 g/mol. Its IUPAC name is 1-[5-(4,6-dichloro-1H-benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-2-[5-(4,5-dimethyl-1H-benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine.

Molecular Properties

Compound Name1-[5-(4,6-dichloro-1H-benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-2-[5-(4,5-dimethyl-1H-benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine
PubChem CID91063656
Molecular FormulaC44H50Cl2F6N12
Molecular Weight931.86 g/mol
Exact Mass930.36
IUPAC Name1-[5-(4,6-dichloro-1H-benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-2-[5-(4,5-dimethyl-1H-benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine
SMILESCc1ccc2[nH]c(-c3cnc(N(CCCC4CCN(C)CC4)N(CCCC4CCN(C)CC4)c4ncc(-c5nc6c(Cl)cc(Cl)cc6[nH]5)c(C(F)(F)F)n4)nc3C(F)(F)F)nc2c1C
InChIInChI=1S/C44H50Cl2F6N12/c1-25-9-10-33-35(26(25)2)57-39(55-33)30-23-53-41(59-37(30)43(47,48)49)63(15-5-7-27-11-17-61(3)18-12-27)64(16-6-8-28-13-19-62(4)20-14-28)42-54-24-31(38(60-42)44(50,51)52)40-56-34-22-29(45)21-32(46)36(34)58-40/h9-10,21-24,27-28H,5-8,11-20H2,1-4H3,(H,55,57)(H,56,58)
InChIKeyKFHZYHYEQGOAEU-UHFFFAOYSA-N
XLogP10.79
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.86
LogP ≤ 510.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-[6-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-3-yl]-5-pyridin-3-yl-3,4-dihydro-1H-isoquinoline
CID 57399510
5-(4,6-dichloro-1H-benzimidazol-2-yl)-N-[3-(1-methylpiperidin-4-yl)propyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 24804382
2-[3-chloro-1-(4-piperidin-4-ylbutyl)indol-4-yl]-6-(trifluoromethyl)-1H-benzimidazole
CID 42639448
2-[3-chloro-1-[4-(1-methylpiperidin-4-yl)butyl]indol-4-yl]-6-(trifluoromethyl)-1H-benzimidazole
CID 42640588
5-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine
CID 57597117
2-[1-[1,4-bis(1-methylpiperidin-4-yl)butyl]-3-chloroindol-4-yl]-5,6-difluoro-1H-benzimidazole
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N-[2-[[4-(4-chloro-2-methylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(4-chloro-2-methylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]amino]amino]ethyl]-5-(trifluoromethyl)pyridin-2-amine
CID 87779061
1-[4-cyclobutyl-5-(4,5-difluoro-1H-benzimidazol-2-yl)pyrimidin-2-yl]-2-[4-cyclobutyl-5-(4,5-dimethyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine
CID 90686003
1-[5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-propan-2-ylpyrimidin-2-yl]-2-[4-methyl-5-(4-methyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine
CID 90815010
1-[4-cyclobutyl-5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-2-[5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine
CID 91173931
1-[5-(4,5-dimethyl-1H-benzimidazol-2-yl)-4-propylpyrimidin-2-yl]-2-[4-ethyl-5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine
CID 91199156
1-[5-(6-fluoro-1H-benzimidazol-2-yl)-4-methylpyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]-2-[4-methyl-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrimidin-2-yl]hydrazine
CID 91230401

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4,6-dichloro-1H-benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-2-[5-(4,5-dimethyl-1H-benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine?
The IUPAC name of 1-[5-(4,6-dichloro-1H-benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-2-[5-(4,5-dimethyl-1H-benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine (CID 91063656) is 1-[5-(4,6-dichloro-1H-benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-2-[5-(4,5-dimethyl-1H-benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine.
What is the SMILES notation for 1-[5-(4,6-dichloro-1H-benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-2-[5-(4,5-dimethyl-1H-benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine?
The canonical SMILES for 1-[5-(4,6-dichloro-1H-benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-2-[5-(4,5-dimethyl-1H-benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine is Cc1ccc2[nH]c(-c3cnc(N(CCCC4CCN(C)CC4)N(CCCC4CCN(C)CC4)c4ncc(-c5nc6c(Cl)cc(Cl)cc6[nH]5)c(C(F)(F)F)n4)nc3C(F)(F)F)nc2c1C.
What is the InChIKey of 1-[5-(4,6-dichloro-1H-benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-2-[5-(4,5-dimethyl-1H-benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine?
The InChIKey is KFHZYHYEQGOAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50Cl2F6N12/c1-25-9-10-33-35(26(25)2)57-39(55-33)30-23-53-41(59-37(30)43(47,48)49)63(15-5-7-27-11-17-61(3)18-12-27)64(16-6-8-28-13-19-62(4)20-14-28)42-54-24-31(38(60-42)44(50,51)52)40-56-34-22-29(45)21-32(46)36(34)58-40/h9-10,21-24,27-28H,5-8,11-20H2,1-4H3,(H,55,57)(H,56,58).
What are the key properties of 1-[5-(4,6-dichloro-1H-benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-2-[5-(4,5-dimethyl-1H-benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine?
1-[5-(4,6-dichloro-1H-benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-2-[5-(4,5-dimethyl-1H-benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine has a molecular weight of 931.86 g/mol, XLogP of 10.79, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4,6-dichloro-1H-benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-2-[5-(4,5-dimethyl-1H-benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine is sourced from PubChem (CID 91063656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).