3H-benzimidazol-5-yl-[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methanone;[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-(1H-indol-5-yl)methanone;[2-[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl]urea;[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone;N-[4-[4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide

C107H107F3N16O20S — CID 157235028

IUPAC3H-benzimidazol-5-yl-[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methanone;[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-(1H-indol-5-yl)methanone;[2-[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl]urea;[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone;N-[4-[4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3nc(-c4cccc(C(F)(F)F)c4)nc(C)c3Cc3ccccc3)CC2)cc1.NC(=O)NCC(=O)N1CCC(c2ccc3c(c2)OCO3)C(O)C1.O=C(c1ccc2[nH]ccc2c1)N1CCC(c2ccc3c(c2)OCO3)C(O)C1.O=C(c1ccc2nc[nH]c2c1)N1CCC(c2ccc3c(c2)OCO3)C(O)C1.O=C(c1cnn2ccccc12)N1CCC(c2ccc3c(c2)OCO3)C(O)C1
InChIInChI=1S/C31H30F3N5O3S.C21H20N2O4.2C20H19N3O4.C15H19N3O5/c1-21-28(19-23-7-4-3-5-8-23)30(37-29(35-21)24-9-6-10-25(20-24)31(32,33)34)38-15-17-39(18-16-38)43(41,42)27-13-11-26(12-14-27)36-22(2)40;24-18-11-23(21(25)15-1-3-17-14(9-15)5-7-22-17)8-6-16(18)13-2-4-19-20(10-13)27-12-26-19;24-17-9-23(20(25)13-1-3-15-16(7-13)22-10-21-15)6-5-14(17)12-2-4-18-19(8-12)27-11-26-18;24-17-11-22(20(25)15-10-21-23-7-2-1-3-16(15)23)8-6-14(17)13-4-5-18-19(9-13)27-12-26-18;16-15(21)17-6-14(20)18-4-3-10(11(19)7-18)9-1-2-12-13(5-9)23-8-22-12/h3-14,20H,15-19H2,1-2H3,(H,36,40);1-5,7,9-10,16,18,22,24H,6,8,11-12H2;1-4,7-8,10,14,17,24H,5-6,9,11H2,(H,21,22);1-5,7,9-10,14,17,24H,6,8,11-12H2;1-2,5,10-11,19H,3-4,6-8H2,(H3,16,17,21)
InChIKeyAUNNXBZWWXZFFX-UHFFFAOYSA-N
MW2026.19 g/mol
LogP12.51
Rot. Bonds16

About 3H-benzimidazol-5-yl-[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methanone;[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-(1H-indol-5-yl)methanone;[2-[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl]urea;[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone;N-[4-[4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide

3H-benzimidazol-5-yl-[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methanone;[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-(1H-indol-5-yl)methanone;[2-[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl]urea;[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone;N-[4-[4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide (PubChem CID 157235028) has the molecular formula C107H107F3N16O20S and a molecular weight of 2026.19 g/mol. Its IUPAC name is 3H-benzimidazol-5-yl-[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methanone;[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-(1H-indol-5-yl)methanone;[2-[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl]urea;[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone;N-[4-[4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide.

Molecular Properties

Compound Name3H-benzimidazol-5-yl-[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methanone;[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-(1H-indol-5-yl)methanone;[2-[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl]urea;[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone;N-[4-[4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide
PubChem CID157235028
Molecular FormulaC107H107F3N16O20S
Molecular Weight2026.19 g/mol
Exact Mass2024.75
IUPAC Name3H-benzimidazol-5-yl-[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methanone;[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-(1H-indol-5-yl)methanone;[2-[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl]urea;[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone;N-[4-[4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3nc(-c4cccc(C(F)(F)F)c4)nc(C)c3Cc3ccccc3)CC2)cc1.NC(=O)NCC(=O)N1CCC(c2ccc3c(c2)OCO3)C(O)C1.O=C(c1ccc2[nH]ccc2c1)N1CCC(c2ccc3c(c2)OCO3)C(O)C1.O=C(c1ccc2nc[nH]c2c1)N1CCC(c2ccc3c(c2)OCO3)C(O)C1.O=C(c1cnn2ccccc12)N1CCC(c2ccc3c(c2)OCO3)C(O)C1
InChIInChI=1S/C31H30F3N5O3S.C21H20N2O4.2C20H19N3O4.C15H19N3O5/c1-21-28(19-23-7-4-3-5-8-23)30(37-29(35-21)24-9-6-10-25(20-24)31(32,33)34)38-15-17-39(18-16-38)43(41,42)27-13-11-26(12-14-27)36-22(2)40;24-18-11-23(21(25)15-1-3-17-14(9-15)5-7-22-17)8-6-16(18)13-2-4-19-20(10-13)27-12-26-19;24-17-9-23(20(25)13-1-3-15-16(7-13)22-10-21-15)6-5-14(17)12-2-4-18-19(8-12)27-11-26-18;24-17-11-22(20(25)15-10-21-23-7-2-1-3-16(15)23)8-6-14(17)13-4-5-18-19(9-13)27-12-26-18;16-15(21)17-6-14(20)18-4-3-10(11(19)7-18)9-1-2-12-13(5-9)23-8-22-12/h3-14,20H,15-19H2,1-2H3,(H,36,40);1-5,7,9-10,16,18,22,24H,6,8,11-12H2;1-4,7-8,10,14,17,24H,5-6,9,11H2,(H,21,22);1-5,7,9-10,14,17,24H,6,8,11-12H2;1-2,5,10-11,19H,3-4,6-8H2,(H3,16,17,21)
InChIKeyAUNNXBZWWXZFFX-UHFFFAOYSA-N
XLogP12.51
TPSA448.39 Ų
H-Bond Donors9
H-Bond Acceptors26
Rotatable Bonds16
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002026.19
LogP ≤ 512.51
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1026

Analyze 3H-benzimidazol-5-yl-[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methanone;[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-(1H-indol-5-yl)methanone;[2-[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl]urea;[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone;N-[4-[4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide with MolForge

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Related Compounds

(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[2-cyclopentyl-4-(trifluoromethyl)imidazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indazol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-propan-2-yloxyphenyl)-2-pyridinyl]ethyl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 158137697
3-[1-(benzenesulfonyl)pyrazol-4-yl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[2,3-b]pyridine;1-[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethanone;1-[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]-3-phenylpropan-1-one;4-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]morpholine;4-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-quinolin-6-ylbenzamide;3-(1H-pyrazol-4-yl)-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 161704550
N-[4-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]-4-methylbenzenesulfonamide;1-cyclopentyl-6-(3-ethoxy-4-pyridinyl)-3-ethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one;[(3S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-3-yl]methanol;methyl 3-(3-benzyl-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl)benzoate;5-phenyl-3H-imidazo[4,5-c]quinolin-4-one
CID 160902086
[4-(1,3-Benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-(2-ethyl-4-pyridinyl)methanone;[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-quinolin-4-ylmethanone;1-[3-[4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]phenyl]imidazolidin-2-one;(3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl)-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone;(3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl)-(3-methylimidazol-4-yl)methanone
CID 162258490

Frequently Asked Questions

What is the IUPAC name of 3H-benzimidazol-5-yl-[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methanone;[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-(1H-indol-5-yl)methanone;[2-[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl]urea;[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone;N-[4-[4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide?
The IUPAC name of 3H-benzimidazol-5-yl-[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methanone;[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-(1H-indol-5-yl)methanone;[2-[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl]urea;[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone;N-[4-[4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide (CID 157235028) is 3H-benzimidazol-5-yl-[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methanone;[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-(1H-indol-5-yl)methanone;[2-[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl]urea;[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone;N-[4-[4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide.
What is the SMILES notation for 3H-benzimidazol-5-yl-[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methanone;[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-(1H-indol-5-yl)methanone;[2-[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl]urea;[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone;N-[4-[4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide?
The canonical SMILES for 3H-benzimidazol-5-yl-[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methanone;[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-(1H-indol-5-yl)methanone;[2-[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl]urea;[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone;N-[4-[4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3nc(-c4cccc(C(F)(F)F)c4)nc(C)c3Cc3ccccc3)CC2)cc1.NC(=O)NCC(=O)N1CCC(c2ccc3c(c2)OCO3)C(O)C1.O=C(c1ccc2[nH]ccc2c1)N1CCC(c2ccc3c(c2)OCO3)C(O)C1.O=C(c1ccc2nc[nH]c2c1)N1CCC(c2ccc3c(c2)OCO3)C(O)C1.O=C(c1cnn2ccccc12)N1CCC(c2ccc3c(c2)OCO3)C(O)C1.
What is the InChIKey of 3H-benzimidazol-5-yl-[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methanone;[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-(1H-indol-5-yl)methanone;[2-[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl]urea;[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone;N-[4-[4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide?
The InChIKey is AUNNXBZWWXZFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N5O3S.C21H20N2O4.2C20H19N3O4.C15H19N3O5/c1-21-28(19-23-7-4-3-5-8-23)30(37-29(35-21)24-9-6-10-25(20-24)31(32,33)34)38-15-17-39(18-16-38)43(41,42)27-13-11-26(12-14-27)36-22(2)40;24-18-11-23(21(25)15-1-3-17-14(9-15)5-7-22-17)8-6-16(18)13-2-4-19-20(10-13)27-12-26-19;24-17-9-23(20(25)13-1-3-15-16(7-13)22-10-21-15)6-5-14(17)12-2-4-18-19(8-12)27-11-26-18;24-17-11-22(20(25)15-10-21-23-7-2-1-3-16(15)23)8-6-14(17)13-4-5-18-19(9-13)27-12-26-18;16-15(21)17-6-14(20)18-4-3-10(11(19)7-18)9-1-2-12-13(5-9)23-8-22-12/h3-14,20H,15-19H2,1-2H3,(H,36,40);1-5,7,9-10,16,18,22,24H,6,8,11-12H2;1-4,7-8,10,14,17,24H,5-6,9,11H2,(H,21,22);1-5,7,9-10,14,17,24H,6,8,11-12H2;1-2,5,10-11,19H,3-4,6-8H2,(H3,16,17,21).
What are the key properties of 3H-benzimidazol-5-yl-[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methanone;[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-(1H-indol-5-yl)methanone;[2-[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl]urea;[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone;N-[4-[4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide?
3H-benzimidazol-5-yl-[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methanone;[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-(1H-indol-5-yl)methanone;[2-[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl]urea;[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone;N-[4-[4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide has a molecular weight of 2026.19 g/mol, XLogP of 12.51, 16 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-benzimidazol-5-yl-[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methanone;[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-(1H-indol-5-yl)methanone;[2-[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl]urea;[4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone;N-[4-[4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide is sourced from PubChem (CID 157235028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).