5-chloro-2-[2-(4-chlorophenyl)-3-pyridinyl]-6-fluoro-1H-benzimidazole;N-cyclohexyl-3-(5,6-dichloro-1H-benzimidazol-3-ium-2-yl)-N-methylpyridin-1-ium-2-amine;N-(cyclohexylmethyl)-3-(5,6-dichloro-1H-benzimidazol-3-ium-2-yl)pyridin-1-ium-2-amine;4,5-difluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)-3-pyridinyl]-1H-benzimidazole;2-[2-(4-methylsulfonylpiperidin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)-1H-benzimidazole;bis(2,2,2-trifluoroacetate)

C97H91Cl6F12N19O8S2+2 — CID 159717734

IUPAC5-chloro-2-[2-(4-chlorophenyl)-3-pyridinyl]-6-fluoro-1H-benzimidazole;N-cyclohexyl-3-(5,6-dichloro-1H-benzimidazol-3-ium-2-yl)-N-methylpyridin-1-ium-2-amine;N-(cyclohexylmethyl)-3-(5,6-dichloro-1H-benzimidazol-3-ium-2-yl)pyridin-1-ium-2-amine;4,5-difluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)-3-pyridinyl]-1H-benzimidazole;2-[2-(4-methylsulfonylpiperidin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)-1H-benzimidazole;bis(2,2,2-trifluoroacetate)
SMILESCN(c1[nH+]cccc1-c1[nH]c2cc(Cl)c(Cl)cc2[nH+]1)C1CCCCC1.CS(=O)(=O)C1CCN(c2ncccc2-c2nc3c(F)c(F)ccc3[nH]2)CC1.CS(=O)(=O)C1CCN(c2ncccc2-c2nc3ccc(C(F)(F)F)cc3[nH]2)CC1.Clc1cc2[nH]c(-c3ccc[nH+]c3NCC3CCCCC3)[nH+]c2cc1Cl.Fc1cc2[nH]c(-c3cccnc3-c3ccc(Cl)cc3)nc2cc1Cl.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/2C19H20Cl2N4.C19H19F3N4O2S.C18H10Cl2FN3.C18H18F2N4O2S.2C2HF3O2/c1-25(12-6-3-2-4-7-12)19-13(8-5-9-22-19)18-23-16-10-14(20)15(21)11-17(16)24-18;20-14-9-16-17(10-15(14)21)25-19(24-16)13-7-4-8-22-18(13)23-11-12-5-2-1-3-6-12;1-29(27,28)13-6-9-26(10-7-13)18-14(3-2-8-23-18)17-24-15-5-4-12(19(20,21)22)11-16(15)25-17;19-11-5-3-10(4-6-11)17-12(2-1-7-22-17)18-23-15-8-13(20)14(21)9-16(15)24-18;1-27(25,26)11-6-9-24(10-7-11)18-12(3-2-8-21-18)17-22-14-5-4-13(19)15(20)16(14)23-17;2*3-2(4,5)1(6)7/h5,8-12H,2-4,6-7H2,1H3,(H,23,24);4,7-10,12H,1-3,5-6,11H2,(H,22,23)(H,24,25);2-5,8,11,13H,6-7,9-10H2,1H3,(H,24,25);1-9H,(H,23,24);2-5,8,11H,6-7,9-10H2,1H3,(H,22,23);2*(H,6,7)/p+2
InChIKeyQFWLBXKPCAYLJR-UHFFFAOYSA-P
MW2155.75 g/mol
LogP20.21
Rot. Bonds15

About 5-chloro-2-[2-(4-chlorophenyl)-3-pyridinyl]-6-fluoro-1H-benzimidazole;N-cyclohexyl-3-(5,6-dichloro-1H-benzimidazol-3-ium-2-yl)-N-methylpyridin-1-ium-2-amine;N-(cyclohexylmethyl)-3-(5,6-dichloro-1H-benzimidazol-3-ium-2-yl)pyridin-1-ium-2-amine;4,5-difluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)-3-pyridinyl]-1H-benzimidazole;2-[2-(4-methylsulfonylpiperidin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)-1H-benzimidazole;bis(2,2,2-trifluoroacetate)

5-chloro-2-[2-(4-chlorophenyl)-3-pyridinyl]-6-fluoro-1H-benzimidazole;N-cyclohexyl-3-(5,6-dichloro-1H-benzimidazol-3-ium-2-yl)-N-methylpyridin-1-ium-2-amine;N-(cyclohexylmethyl)-3-(5,6-dichloro-1H-benzimidazol-3-ium-2-yl)pyridin-1-ium-2-amine;4,5-difluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)-3-pyridinyl]-1H-benzimidazole;2-[2-(4-methylsulfonylpiperidin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)-1H-benzimidazole;bis(2,2,2-trifluoroacetate) (PubChem CID 159717734) has the molecular formula C97H91Cl6F12N19O8S2+2 and a molecular weight of 2155.75 g/mol. Its IUPAC name is 5-chloro-2-[2-(4-chlorophenyl)-3-pyridinyl]-6-fluoro-1H-benzimidazole;N-cyclohexyl-3-(5,6-dichloro-1H-benzimidazol-3-ium-2-yl)-N-methylpyridin-1-ium-2-amine;N-(cyclohexylmethyl)-3-(5,6-dichloro-1H-benzimidazol-3-ium-2-yl)pyridin-1-ium-2-amine;4,5-difluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)-3-pyridinyl]-1H-benzimidazole;2-[2-(4-methylsulfonylpiperidin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)-1H-benzimidazole;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Name5-chloro-2-[2-(4-chlorophenyl)-3-pyridinyl]-6-fluoro-1H-benzimidazole;N-cyclohexyl-3-(5,6-dichloro-1H-benzimidazol-3-ium-2-yl)-N-methylpyridin-1-ium-2-amine;N-(cyclohexylmethyl)-3-(5,6-dichloro-1H-benzimidazol-3-ium-2-yl)pyridin-1-ium-2-amine;4,5-difluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)-3-pyridinyl]-1H-benzimidazole;2-[2-(4-methylsulfonylpiperidin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)-1H-benzimidazole;bis(2,2,2-trifluoroacetate)
PubChem CID159717734
Molecular FormulaC97H91Cl6F12N19O8S2+2
Molecular Weight2155.75 g/mol
Exact Mass2151.47
IUPAC Name5-chloro-2-[2-(4-chlorophenyl)-3-pyridinyl]-6-fluoro-1H-benzimidazole;N-cyclohexyl-3-(5,6-dichloro-1H-benzimidazol-3-ium-2-yl)-N-methylpyridin-1-ium-2-amine;N-(cyclohexylmethyl)-3-(5,6-dichloro-1H-benzimidazol-3-ium-2-yl)pyridin-1-ium-2-amine;4,5-difluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)-3-pyridinyl]-1H-benzimidazole;2-[2-(4-methylsulfonylpiperidin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)-1H-benzimidazole;bis(2,2,2-trifluoroacetate)
SMILESCN(c1[nH+]cccc1-c1[nH]c2cc(Cl)c(Cl)cc2[nH+]1)C1CCCCC1.CS(=O)(=O)C1CCN(c2ncccc2-c2nc3c(F)c(F)ccc3[nH]2)CC1.CS(=O)(=O)C1CCN(c2ncccc2-c2nc3ccc(C(F)(F)F)cc3[nH]2)CC1.Clc1cc2[nH]c(-c3ccc[nH+]c3NCC3CCCCC3)[nH+]c2cc1Cl.Fc1cc2[nH]c(-c3cccnc3-c3ccc(Cl)cc3)nc2cc1Cl.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/2C19H20Cl2N4.C19H19F3N4O2S.C18H10Cl2FN3.C18H18F2N4O2S.2C2HF3O2/c1-25(12-6-3-2-4-7-12)19-13(8-5-9-22-19)18-23-16-10-14(20)15(21)11-17(16)24-18;20-14-9-16-17(10-15(14)21)25-19(24-16)13-7-4-8-22-18(13)23-11-12-5-2-1-3-6-12;1-29(27,28)13-6-9-26(10-7-13)18-14(3-2-8-23-18)17-24-15-5-4-12(19(20,21)22)11-16(15)25-17;19-11-5-3-10(4-6-11)17-12(2-1-7-22-17)18-23-15-8-13(20)14(21)9-16(15)24-18;1-27(25,26)11-6-9-24(10-7-11)18-12(3-2-8-21-18)17-22-14-5-4-13(19)15(20)16(14)23-17;2*3-2(4,5)1(6)7/h5,8-12H,2-4,6-7H2,1H3,(H,23,24);4,7-10,12H,1-3,5-6,11H2,(H,22,23)(H,24,25);2-5,8,11,13H,6-7,9-10H2,1H3,(H,24,25);1-9H,(H,23,24);2-5,8,11H,6-7,9-10H2,1H3,(H,22,23);2*(H,6,7)/p+2
InChIKeyQFWLBXKPCAYLJR-UHFFFAOYSA-P
XLogP20.21
TPSA383.14 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002155.75
LogP ≤ 520.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze 5-chloro-2-[2-(4-chlorophenyl)-3-pyridinyl]-6-fluoro-1H-benzimidazole;N-cyclohexyl-3-(5,6-dichloro-1H-benzimidazol-3-ium-2-yl)-N-methylpyridin-1-ium-2-amine;N-(cyclohexylmethyl)-3-(5,6-dichloro-1H-benzimidazol-3-ium-2-yl)pyridin-1-ium-2-amine;4,5-difluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)-3-pyridinyl]-1H-benzimidazole;2-[2-(4-methylsulfonylpiperidin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)-1H-benzimidazole;bis(2,2,2-trifluoroacetate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-(4-chlorophenyl)-3-pyridinyl]-6-fluoro-1H-benzimidazole;N-cyclohexyl-3-(5,6-dichloro-1H-benzimidazol-3-ium-2-yl)-N-methylpyridin-1-ium-2-amine;N-(cyclohexylmethyl)-3-(5,6-dichloro-1H-benzimidazol-3-ium-2-yl)pyridin-1-ium-2-amine;4,5-difluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)-3-pyridinyl]-1H-benzimidazole;2-[2-(4-methylsulfonylpiperidin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)-1H-benzimidazole;bis(2,2,2-trifluoroacetate)?
The IUPAC name of 5-chloro-2-[2-(4-chlorophenyl)-3-pyridinyl]-6-fluoro-1H-benzimidazole;N-cyclohexyl-3-(5,6-dichloro-1H-benzimidazol-3-ium-2-yl)-N-methylpyridin-1-ium-2-amine;N-(cyclohexylmethyl)-3-(5,6-dichloro-1H-benzimidazol-3-ium-2-yl)pyridin-1-ium-2-amine;4,5-difluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)-3-pyridinyl]-1H-benzimidazole;2-[2-(4-methylsulfonylpiperidin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)-1H-benzimidazole;bis(2,2,2-trifluoroacetate) (CID 159717734) is 5-chloro-2-[2-(4-chlorophenyl)-3-pyridinyl]-6-fluoro-1H-benzimidazole;N-cyclohexyl-3-(5,6-dichloro-1H-benzimidazol-3-ium-2-yl)-N-methylpyridin-1-ium-2-amine;N-(cyclohexylmethyl)-3-(5,6-dichloro-1H-benzimidazol-3-ium-2-yl)pyridin-1-ium-2-amine;4,5-difluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)-3-pyridinyl]-1H-benzimidazole;2-[2-(4-methylsulfonylpiperidin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)-1H-benzimidazole;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for 5-chloro-2-[2-(4-chlorophenyl)-3-pyridinyl]-6-fluoro-1H-benzimidazole;N-cyclohexyl-3-(5,6-dichloro-1H-benzimidazol-3-ium-2-yl)-N-methylpyridin-1-ium-2-amine;N-(cyclohexylmethyl)-3-(5,6-dichloro-1H-benzimidazol-3-ium-2-yl)pyridin-1-ium-2-amine;4,5-difluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)-3-pyridinyl]-1H-benzimidazole;2-[2-(4-methylsulfonylpiperidin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)-1H-benzimidazole;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for 5-chloro-2-[2-(4-chlorophenyl)-3-pyridinyl]-6-fluoro-1H-benzimidazole;N-cyclohexyl-3-(5,6-dichloro-1H-benzimidazol-3-ium-2-yl)-N-methylpyridin-1-ium-2-amine;N-(cyclohexylmethyl)-3-(5,6-dichloro-1H-benzimidazol-3-ium-2-yl)pyridin-1-ium-2-amine;4,5-difluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)-3-pyridinyl]-1H-benzimidazole;2-[2-(4-methylsulfonylpiperidin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)-1H-benzimidazole;bis(2,2,2-trifluoroacetate) is CN(c1[nH+]cccc1-c1[nH]c2cc(Cl)c(Cl)cc2[nH+]1)C1CCCCC1.CS(=O)(=O)C1CCN(c2ncccc2-c2nc3c(F)c(F)ccc3[nH]2)CC1.CS(=O)(=O)C1CCN(c2ncccc2-c2nc3ccc(C(F)(F)F)cc3[nH]2)CC1.Clc1cc2[nH]c(-c3ccc[nH+]c3NCC3CCCCC3)[nH+]c2cc1Cl.Fc1cc2[nH]c(-c3cccnc3-c3ccc(Cl)cc3)nc2cc1Cl.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of 5-chloro-2-[2-(4-chlorophenyl)-3-pyridinyl]-6-fluoro-1H-benzimidazole;N-cyclohexyl-3-(5,6-dichloro-1H-benzimidazol-3-ium-2-yl)-N-methylpyridin-1-ium-2-amine;N-(cyclohexylmethyl)-3-(5,6-dichloro-1H-benzimidazol-3-ium-2-yl)pyridin-1-ium-2-amine;4,5-difluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)-3-pyridinyl]-1H-benzimidazole;2-[2-(4-methylsulfonylpiperidin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)-1H-benzimidazole;bis(2,2,2-trifluoroacetate)?
The InChIKey is QFWLBXKPCAYLJR-UHFFFAOYSA-P. The full InChI is InChI=1S/2C19H20Cl2N4.C19H19F3N4O2S.C18H10Cl2FN3.C18H18F2N4O2S.2C2HF3O2/c1-25(12-6-3-2-4-7-12)19-13(8-5-9-22-19)18-23-16-10-14(20)15(21)11-17(16)24-18;20-14-9-16-17(10-15(14)21)25-19(24-16)13-7-4-8-22-18(13)23-11-12-5-2-1-3-6-12;1-29(27,28)13-6-9-26(10-7-13)18-14(3-2-8-23-18)17-24-15-5-4-12(19(20,21)22)11-16(15)25-17;19-11-5-3-10(4-6-11)17-12(2-1-7-22-17)18-23-15-8-13(20)14(21)9-16(15)24-18;1-27(25,26)11-6-9-24(10-7-11)18-12(3-2-8-21-18)17-22-14-5-4-13(19)15(20)16(14)23-17;2*3-2(4,5)1(6)7/h5,8-12H,2-4,6-7H2,1H3,(H,23,24);4,7-10,12H,1-3,5-6,11H2,(H,22,23)(H,24,25);2-5,8,11,13H,6-7,9-10H2,1H3,(H,24,25);1-9H,(H,23,24);2-5,8,11H,6-7,9-10H2,1H3,(H,22,23);2*(H,6,7)/p+2.
What are the key properties of 5-chloro-2-[2-(4-chlorophenyl)-3-pyridinyl]-6-fluoro-1H-benzimidazole;N-cyclohexyl-3-(5,6-dichloro-1H-benzimidazol-3-ium-2-yl)-N-methylpyridin-1-ium-2-amine;N-(cyclohexylmethyl)-3-(5,6-dichloro-1H-benzimidazol-3-ium-2-yl)pyridin-1-ium-2-amine;4,5-difluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)-3-pyridinyl]-1H-benzimidazole;2-[2-(4-methylsulfonylpiperidin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)-1H-benzimidazole;bis(2,2,2-trifluoroacetate)?
5-chloro-2-[2-(4-chlorophenyl)-3-pyridinyl]-6-fluoro-1H-benzimidazole;N-cyclohexyl-3-(5,6-dichloro-1H-benzimidazol-3-ium-2-yl)-N-methylpyridin-1-ium-2-amine;N-(cyclohexylmethyl)-3-(5,6-dichloro-1H-benzimidazol-3-ium-2-yl)pyridin-1-ium-2-amine;4,5-difluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)-3-pyridinyl]-1H-benzimidazole;2-[2-(4-methylsulfonylpiperidin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)-1H-benzimidazole;bis(2,2,2-trifluoroacetate) has a molecular weight of 2155.75 g/mol, XLogP of 20.21, 15 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-(4-chlorophenyl)-3-pyridinyl]-6-fluoro-1H-benzimidazole;N-cyclohexyl-3-(5,6-dichloro-1H-benzimidazol-3-ium-2-yl)-N-methylpyridin-1-ium-2-amine;N-(cyclohexylmethyl)-3-(5,6-dichloro-1H-benzimidazol-3-ium-2-yl)pyridin-1-ium-2-amine;4,5-difluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)-3-pyridinyl]-1H-benzimidazole;2-[2-(4-methylsulfonylpiperidin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)-1H-benzimidazole;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 159717734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).