5-chloro-3-[1-(oxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;6-methoxy-5-methyl-3-[1-(oxan-4-yl)piperidin-4-yl]-1H-benzimidazol-2-one;dihydrochloride

C37H50Cl3F3N6O5 — CID 173141309

IUPAC5-chloro-3-[1-(oxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;6-methoxy-5-methyl-3-[1-(oxan-4-yl)piperidin-4-yl]-1H-benzimidazol-2-one;dihydrochloride
SMILESCOc1cc2[nH]c(=O)n(C3CCN(C4CCOCC4)CC3)c2cc1C.Cl.Cl.O=c1[nH]c2cc(C(F)(F)F)c(Cl)cc2n1C1CCN(C2CCOCC2)CC1
InChIInChI=1S/C19H27N3O3.C18H21ClF3N3O2.2ClH/c1-13-11-17-16(12-18(13)24-2)20-19(23)22(17)15-3-7-21(8-4-15)14-5-9-25-10-6-14;19-14-10-16-15(9-13(14)18(20,21)22)23-17(26)25(16)12-1-5-24(6-2-12)11-3-7-27-8-4-11;;/h11-12,14-15H,3-10H2,1-2H3,(H,20,23);9-12H,1-8H2,(H,23,26);2*1H
InChIKeyGMAPSQILPRXLPK-UHFFFAOYSA-N
MW822.20 g/mol
LogP7.12
Rot. Bonds5

About 5-chloro-3-[1-(oxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;6-methoxy-5-methyl-3-[1-(oxan-4-yl)piperidin-4-yl]-1H-benzimidazol-2-one;dihydrochloride

5-chloro-3-[1-(oxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;6-methoxy-5-methyl-3-[1-(oxan-4-yl)piperidin-4-yl]-1H-benzimidazol-2-one;dihydrochloride (PubChem CID 173141309) has the molecular formula C37H50Cl3F3N6O5 and a molecular weight of 822.20 g/mol. Its IUPAC name is 5-chloro-3-[1-(oxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;6-methoxy-5-methyl-3-[1-(oxan-4-yl)piperidin-4-yl]-1H-benzimidazol-2-one;dihydrochloride.

Molecular Properties

Compound Name5-chloro-3-[1-(oxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;6-methoxy-5-methyl-3-[1-(oxan-4-yl)piperidin-4-yl]-1H-benzimidazol-2-one;dihydrochloride
PubChem CID173141309
Molecular FormulaC37H50Cl3F3N6O5
Molecular Weight822.20 g/mol
Exact Mass820.29
IUPAC Name5-chloro-3-[1-(oxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;6-methoxy-5-methyl-3-[1-(oxan-4-yl)piperidin-4-yl]-1H-benzimidazol-2-one;dihydrochloride
SMILESCOc1cc2[nH]c(=O)n(C3CCN(C4CCOCC4)CC3)c2cc1C.Cl.Cl.O=c1[nH]c2cc(C(F)(F)F)c(Cl)cc2n1C1CCN(C2CCOCC2)CC1
InChIInChI=1S/C19H27N3O3.C18H21ClF3N3O2.2ClH/c1-13-11-17-16(12-18(13)24-2)20-19(23)22(17)15-3-7-21(8-4-15)14-5-9-25-10-6-14;19-14-10-16-15(9-13(14)18(20,21)22)23-17(26)25(16)12-1-5-24(6-2-12)11-3-7-27-8-4-11;;/h11-12,14-15H,3-10H2,1-2H3,(H,20,23);9-12H,1-8H2,(H,23,26);2*1H
InChIKeyGMAPSQILPRXLPK-UHFFFAOYSA-N
XLogP7.12
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.20
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-chloro-3-[1-(oxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;6-methoxy-5-methyl-3-[1-(oxan-4-yl)piperidin-4-yl]-1H-benzimidazol-2-one;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[1-(oxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;6-methoxy-5-methyl-3-[1-(oxan-4-yl)piperidin-4-yl]-1H-benzimidazol-2-one;dihydrochloride?
The IUPAC name of 5-chloro-3-[1-(oxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;6-methoxy-5-methyl-3-[1-(oxan-4-yl)piperidin-4-yl]-1H-benzimidazol-2-one;dihydrochloride (CID 173141309) is 5-chloro-3-[1-(oxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;6-methoxy-5-methyl-3-[1-(oxan-4-yl)piperidin-4-yl]-1H-benzimidazol-2-one;dihydrochloride.
What is the SMILES notation for 5-chloro-3-[1-(oxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;6-methoxy-5-methyl-3-[1-(oxan-4-yl)piperidin-4-yl]-1H-benzimidazol-2-one;dihydrochloride?
The canonical SMILES for 5-chloro-3-[1-(oxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;6-methoxy-5-methyl-3-[1-(oxan-4-yl)piperidin-4-yl]-1H-benzimidazol-2-one;dihydrochloride is COc1cc2[nH]c(=O)n(C3CCN(C4CCOCC4)CC3)c2cc1C.Cl.Cl.O=c1[nH]c2cc(C(F)(F)F)c(Cl)cc2n1C1CCN(C2CCOCC2)CC1.
What is the InChIKey of 5-chloro-3-[1-(oxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;6-methoxy-5-methyl-3-[1-(oxan-4-yl)piperidin-4-yl]-1H-benzimidazol-2-one;dihydrochloride?
The InChIKey is GMAPSQILPRXLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3.C18H21ClF3N3O2.2ClH/c1-13-11-17-16(12-18(13)24-2)20-19(23)22(17)15-3-7-21(8-4-15)14-5-9-25-10-6-14;19-14-10-16-15(9-13(14)18(20,21)22)23-17(26)25(16)12-1-5-24(6-2-12)11-3-7-27-8-4-11;;/h11-12,14-15H,3-10H2,1-2H3,(H,20,23);9-12H,1-8H2,(H,23,26);2*1H.
What are the key properties of 5-chloro-3-[1-(oxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;6-methoxy-5-methyl-3-[1-(oxan-4-yl)piperidin-4-yl]-1H-benzimidazol-2-one;dihydrochloride?
5-chloro-3-[1-(oxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;6-methoxy-5-methyl-3-[1-(oxan-4-yl)piperidin-4-yl]-1H-benzimidazol-2-one;dihydrochloride has a molecular weight of 822.20 g/mol, XLogP of 7.12, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[1-(oxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;6-methoxy-5-methyl-3-[1-(oxan-4-yl)piperidin-4-yl]-1H-benzimidazol-2-one;dihydrochloride is sourced from PubChem (CID 173141309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).