bis(6-chloro-2-[(1S)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]propyl]-1H-benzimidazole);bis(6-chloro-2-[(1R)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]propyl]-1H-benzimidazole)

C88H92Cl4F12N12 — CID 157224700

IUPACbis(6-chloro-2-[(1S)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]propyl]-1H-benzimidazole);bis(6-chloro-2-[(1R)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]propyl]-1H-benzimidazole)
SMILESCC[C@@H](c1nc2ccc(Cl)cc2[nH]1)C1CCC(c2ccnc(C(F)(F)F)c2)CC1.CC[C@@H](c1nc2ccc(Cl)cc2[nH]1)C1CCC(c2ccnc(C(F)(F)F)c2)CC1.CC[C@H](c1nc2ccc(Cl)cc2[nH]1)C1CCC(c2ccnc(C(F)(F)F)c2)CC1.CC[C@H](c1nc2ccc(Cl)cc2[nH]1)C1CCC(c2ccnc(C(F)(F)F)c2)CC1
InChIInChI=1S/4C22H23ClF3N3/c4*1-2-17(21-28-18-8-7-16(23)12-19(18)29-21)14-5-3-13(4-6-14)15-9-10-27-20(11-15)22(24,25)26/h4*7-14,17H,2-6H2,1H3,(H,28,29)/t4*13?,14?,17-/m1100/s1
InChIKeyATKGIMHOTNOKHX-CMJMQONBSA-N
MW1687.58 g/mol
LogP28.39
Rot. Bonds16

About bis(6-chloro-2-[(1S)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]propyl]-1H-benzimidazole);bis(6-chloro-2-[(1R)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]propyl]-1H-benzimidazole)

bis(6-chloro-2-[(1S)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]propyl]-1H-benzimidazole);bis(6-chloro-2-[(1R)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]propyl]-1H-benzimidazole) (PubChem CID 157224700) has the molecular formula C88H92Cl4F12N12 and a molecular weight of 1687.58 g/mol. Its IUPAC name is bis(6-chloro-2-[(1S)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]propyl]-1H-benzimidazole);bis(6-chloro-2-[(1R)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]propyl]-1H-benzimidazole).

Molecular Properties

Compound Namebis(6-chloro-2-[(1S)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]propyl]-1H-benzimidazole);bis(6-chloro-2-[(1R)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]propyl]-1H-benzimidazole)
PubChem CID157224700
Molecular FormulaC88H92Cl4F12N12
Molecular Weight1687.58 g/mol
Exact Mass1684.61
IUPAC Namebis(6-chloro-2-[(1S)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]propyl]-1H-benzimidazole);bis(6-chloro-2-[(1R)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]propyl]-1H-benzimidazole)
SMILESCC[C@@H](c1nc2ccc(Cl)cc2[nH]1)C1CCC(c2ccnc(C(F)(F)F)c2)CC1.CC[C@@H](c1nc2ccc(Cl)cc2[nH]1)C1CCC(c2ccnc(C(F)(F)F)c2)CC1.CC[C@H](c1nc2ccc(Cl)cc2[nH]1)C1CCC(c2ccnc(C(F)(F)F)c2)CC1.CC[C@H](c1nc2ccc(Cl)cc2[nH]1)C1CCC(c2ccnc(C(F)(F)F)c2)CC1
InChIInChI=1S/4C22H23ClF3N3/c4*1-2-17(21-28-18-8-7-16(23)12-19(18)29-21)14-5-3-13(4-6-14)15-9-10-27-20(11-15)22(24,25)26/h4*7-14,17H,2-6H2,1H3,(H,28,29)/t4*13?,14?,17-/m1100/s1
InChIKeyATKGIMHOTNOKHX-CMJMQONBSA-N
XLogP28.39
TPSA166.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001687.58
LogP ≤ 528.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze bis(6-chloro-2-[(1S)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]propyl]-1H-benzimidazole);bis(6-chloro-2-[(1R)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]propyl]-1H-benzimidazole) with MolForge

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Related Compounds

2-[6-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-6-chloro-1H-benzimidazole
CID 137653595
5,6-dichloro-2-[2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3-pyridinyl]-1H-benzimidazole
CID 25263848
6-chloro-2-[5-[3-(trifluoromethyl)pyridin-2-yl]pyridin-2-yl]-1H-benzimidazole
CID 57545624
6-chloro-2-[2-pyridin-3-yl-3-(trifluoromethyl)-4-pyridinyl]-1H-benzimidazole
CID 91014542
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
1-[5-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylpyrimidin-2-yl]-2-[5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine
CID 91498712
6-(5-chloro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(6-chloro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine
CID 118094765
6-chloro-2-[1-[4-[2-(trifluoromethyl)pyridin-4-yl]cyclohexyl]ethyl]-1H-benzimidazole
CID 134285021
6-chloro-2-[1-[4-[2-(trifluoromethyl)pyridin-4-yl]cyclohexyl]propyl]-1H-benzimidazole
CID 134285121
6-chloro-2-[3-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]propyl]-1H-benzimidazole
CID 134285169
6-chloro-2-[1-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]propyl]-1H-benzimidazole
CID 134285170
4-[4-[1-(6-chloro-1H-benzimidazol-2-yl)-3,3,3-trifluoropropyl]cyclohexyl]-6-fluoroquinoline
CID 134285212

Frequently Asked Questions

What is the IUPAC name of bis(6-chloro-2-[(1S)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]propyl]-1H-benzimidazole);bis(6-chloro-2-[(1R)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]propyl]-1H-benzimidazole)?
The IUPAC name of bis(6-chloro-2-[(1S)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]propyl]-1H-benzimidazole);bis(6-chloro-2-[(1R)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]propyl]-1H-benzimidazole) (CID 157224700) is bis(6-chloro-2-[(1S)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]propyl]-1H-benzimidazole);bis(6-chloro-2-[(1R)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]propyl]-1H-benzimidazole).
What is the SMILES notation for bis(6-chloro-2-[(1S)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]propyl]-1H-benzimidazole);bis(6-chloro-2-[(1R)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]propyl]-1H-benzimidazole)?
The canonical SMILES for bis(6-chloro-2-[(1S)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]propyl]-1H-benzimidazole);bis(6-chloro-2-[(1R)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]propyl]-1H-benzimidazole) is CC[C@@H](c1nc2ccc(Cl)cc2[nH]1)C1CCC(c2ccnc(C(F)(F)F)c2)CC1.CC[C@@H](c1nc2ccc(Cl)cc2[nH]1)C1CCC(c2ccnc(C(F)(F)F)c2)CC1.CC[C@H](c1nc2ccc(Cl)cc2[nH]1)C1CCC(c2ccnc(C(F)(F)F)c2)CC1.CC[C@H](c1nc2ccc(Cl)cc2[nH]1)C1CCC(c2ccnc(C(F)(F)F)c2)CC1.
What is the InChIKey of bis(6-chloro-2-[(1S)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]propyl]-1H-benzimidazole);bis(6-chloro-2-[(1R)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]propyl]-1H-benzimidazole)?
The InChIKey is ATKGIMHOTNOKHX-CMJMQONBSA-N. The full InChI is InChI=1S/4C22H23ClF3N3/c4*1-2-17(21-28-18-8-7-16(23)12-19(18)29-21)14-5-3-13(4-6-14)15-9-10-27-20(11-15)22(24,25)26/h4*7-14,17H,2-6H2,1H3,(H,28,29)/t4*13?,14?,17-/m1100/s1.
What are the key properties of bis(6-chloro-2-[(1S)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]propyl]-1H-benzimidazole);bis(6-chloro-2-[(1R)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]propyl]-1H-benzimidazole)?
bis(6-chloro-2-[(1S)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]propyl]-1H-benzimidazole);bis(6-chloro-2-[(1R)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]propyl]-1H-benzimidazole) has a molecular weight of 1687.58 g/mol, XLogP of 28.39, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-chloro-2-[(1S)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]propyl]-1H-benzimidazole);bis(6-chloro-2-[(1R)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]propyl]-1H-benzimidazole) is sourced from PubChem (CID 157224700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).