3-[4-[2-(2-azatricyclo[5.2.0.01,3]nonan-2-yl)ethyl]-4-(3-fluorophenyl)piperidine-1-carbonyl]-2,4-dimethylbenzenesulfinamide;2-methyl-1H-benzimidazole;molecular hydrogen;hydrate

C38H52FN5O3S — CID 142910284

IUPAC3-[4-[2-(2-azatricyclo[5.2.0.01,3]nonan-2-yl)ethyl]-4-(3-fluorophenyl)piperidine-1-carbonyl]-2,4-dimethylbenzenesulfinamide;2-methyl-1H-benzimidazole;molecular hydrogen;hydrate
SMILESCc1ccc(S(N)=O)c(C)c1C(=O)N1CCC(CCN2C3CCCC4CCC432)(c2cccc(F)c2)CC1.Cc1nc2ccccc2[nH]1.O.[H][H].[H][H]
InChIInChI=1S/C30H38FN3O2S.C8H8N2.H2O.2H2/c1-20-9-10-25(37(32)36)21(2)27(20)28(35)33-16-13-29(14-17-33,23-6-3-7-24(31)19-23)15-18-34-26-8-4-5-22-11-12-30(22,26)34;1-6-9-7-4-2-3-5-8(7)10-6;;;/h3,6-7,9-10,19,22,26H,4-5,8,11-18,32H2,1-2H3;2-5H,1H3,(H,9,10);1H2;2*1H
InChIKeyIPLDZIYLWGRUPO-UHFFFAOYSA-N
MW677.93 g/mol
LogP6.54
Rot. Bonds6

About 3-[4-[2-(2-azatricyclo[5.2.0.01,3]nonan-2-yl)ethyl]-4-(3-fluorophenyl)piperidine-1-carbonyl]-2,4-dimethylbenzenesulfinamide;2-methyl-1H-benzimidazole;molecular hydrogen;hydrate

3-[4-[2-(2-azatricyclo[5.2.0.01,3]nonan-2-yl)ethyl]-4-(3-fluorophenyl)piperidine-1-carbonyl]-2,4-dimethylbenzenesulfinamide;2-methyl-1H-benzimidazole;molecular hydrogen;hydrate (PubChem CID 142910284) has the molecular formula C38H52FN5O3S and a molecular weight of 677.93 g/mol. Its IUPAC name is 3-[4-[2-(2-azatricyclo[5.2.0.01,3]nonan-2-yl)ethyl]-4-(3-fluorophenyl)piperidine-1-carbonyl]-2,4-dimethylbenzenesulfinamide;2-methyl-1H-benzimidazole;molecular hydrogen;hydrate.

Molecular Properties

Compound Name3-[4-[2-(2-azatricyclo[5.2.0.01,3]nonan-2-yl)ethyl]-4-(3-fluorophenyl)piperidine-1-carbonyl]-2,4-dimethylbenzenesulfinamide;2-methyl-1H-benzimidazole;molecular hydrogen;hydrate
PubChem CID142910284
Molecular FormulaC38H52FN5O3S
Molecular Weight677.93 g/mol
Exact Mass677.38
IUPAC Name3-[4-[2-(2-azatricyclo[5.2.0.01,3]nonan-2-yl)ethyl]-4-(3-fluorophenyl)piperidine-1-carbonyl]-2,4-dimethylbenzenesulfinamide;2-methyl-1H-benzimidazole;molecular hydrogen;hydrate
SMILESCc1ccc(S(N)=O)c(C)c1C(=O)N1CCC(CCN2C3CCCC4CCC432)(c2cccc(F)c2)CC1.Cc1nc2ccccc2[nH]1.O.[H][H].[H][H]
InChIInChI=1S/C30H38FN3O2S.C8H8N2.H2O.2H2/c1-20-9-10-25(37(32)36)21(2)27(20)28(35)33-16-13-29(14-17-33,23-6-3-7-24(31)19-23)15-18-34-26-8-4-5-22-11-12-30(22,26)34;1-6-9-7-4-2-3-5-8(7)10-6;;;/h3,6-7,9-10,19,22,26H,4-5,8,11-18,32H2,1-2H3;2-5H,1H3,(H,9,10);1H2;2*1H
InChIKeyIPLDZIYLWGRUPO-UHFFFAOYSA-N
XLogP6.54
TPSA126.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.93
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-[4-[2-(2-azatricyclo[5.2.0.01,3]nonan-2-yl)ethyl]-4-(3-fluorophenyl)piperidine-1-carbonyl]-2,4-dimethylbenzenesulfinamide;2-methyl-1H-benzimidazole;molecular hydrogen;hydrate with MolForge

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Related Compounds

N-cyclopentyl-3-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-2,4-dimethylbenzenesulfonamide
CID 10439903
2-methyl-1H-benzimidazole;[4-phenyl-4-[2-[[(2R)-2-propylcyclopentylidene]amino]ethyl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 142910075
2,4-dichloro-3-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-N-propylbenzenesulfonamide
CID 58727918
2,4-dichloro-3-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-N-methylbenzenesulfonamide
CID 58727779
(3-fluorophenyl)-[4-(2-methyl-3H-benzimidazole-5-carbonyl)piperazin-1-yl]methanone
CID 110802344
(3S,7R)-2-azatricyclo[5.2.0.01,3]nonane;2-methyl-1H-benzimidazole
CID 142910448
2-amino-1-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]butan-1-one
CID 68677086
ethane;4-[3-(hydroxymethyl)phenyl]-4-[2-[(5R,7S)-5-(2-methylbenzimidazol-1-yl)-2-azatricyclo[5.2.0.01,3]nonan-2-yl]ethyl]piperidine-1-carbaldehyde;molecular hydrogen
CID 142910226
N-[2,4-difluoro-5-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 54584296
(2,2-dioxo-3H-1,2λ6,3-benzoxathiazol-5-yl)-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]methanone
CID 58728362
(1S,5R)-8-[2-[4-(3-fluorophenyl)piperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octane
CID 163596396
2-(4-fluorophenyl)-2-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]propanamide
CID 91425323

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-azatricyclo[5.2.0.01,3]nonan-2-yl)ethyl]-4-(3-fluorophenyl)piperidine-1-carbonyl]-2,4-dimethylbenzenesulfinamide;2-methyl-1H-benzimidazole;molecular hydrogen;hydrate?
The IUPAC name of 3-[4-[2-(2-azatricyclo[5.2.0.01,3]nonan-2-yl)ethyl]-4-(3-fluorophenyl)piperidine-1-carbonyl]-2,4-dimethylbenzenesulfinamide;2-methyl-1H-benzimidazole;molecular hydrogen;hydrate (CID 142910284) is 3-[4-[2-(2-azatricyclo[5.2.0.01,3]nonan-2-yl)ethyl]-4-(3-fluorophenyl)piperidine-1-carbonyl]-2,4-dimethylbenzenesulfinamide;2-methyl-1H-benzimidazole;molecular hydrogen;hydrate.
What is the SMILES notation for 3-[4-[2-(2-azatricyclo[5.2.0.01,3]nonan-2-yl)ethyl]-4-(3-fluorophenyl)piperidine-1-carbonyl]-2,4-dimethylbenzenesulfinamide;2-methyl-1H-benzimidazole;molecular hydrogen;hydrate?
The canonical SMILES for 3-[4-[2-(2-azatricyclo[5.2.0.01,3]nonan-2-yl)ethyl]-4-(3-fluorophenyl)piperidine-1-carbonyl]-2,4-dimethylbenzenesulfinamide;2-methyl-1H-benzimidazole;molecular hydrogen;hydrate is Cc1ccc(S(N)=O)c(C)c1C(=O)N1CCC(CCN2C3CCCC4CCC432)(c2cccc(F)c2)CC1.Cc1nc2ccccc2[nH]1.O.[H][H].[H][H].
What is the InChIKey of 3-[4-[2-(2-azatricyclo[5.2.0.01,3]nonan-2-yl)ethyl]-4-(3-fluorophenyl)piperidine-1-carbonyl]-2,4-dimethylbenzenesulfinamide;2-methyl-1H-benzimidazole;molecular hydrogen;hydrate?
The InChIKey is IPLDZIYLWGRUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN3O2S.C8H8N2.H2O.2H2/c1-20-9-10-25(37(32)36)21(2)27(20)28(35)33-16-13-29(14-17-33,23-6-3-7-24(31)19-23)15-18-34-26-8-4-5-22-11-12-30(22,26)34;1-6-9-7-4-2-3-5-8(7)10-6;;;/h3,6-7,9-10,19,22,26H,4-5,8,11-18,32H2,1-2H3;2-5H,1H3,(H,9,10);1H2;2*1H.
What are the key properties of 3-[4-[2-(2-azatricyclo[5.2.0.01,3]nonan-2-yl)ethyl]-4-(3-fluorophenyl)piperidine-1-carbonyl]-2,4-dimethylbenzenesulfinamide;2-methyl-1H-benzimidazole;molecular hydrogen;hydrate?
3-[4-[2-(2-azatricyclo[5.2.0.01,3]nonan-2-yl)ethyl]-4-(3-fluorophenyl)piperidine-1-carbonyl]-2,4-dimethylbenzenesulfinamide;2-methyl-1H-benzimidazole;molecular hydrogen;hydrate has a molecular weight of 677.93 g/mol, XLogP of 6.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-azatricyclo[5.2.0.01,3]nonan-2-yl)ethyl]-4-(3-fluorophenyl)piperidine-1-carbonyl]-2,4-dimethylbenzenesulfinamide;2-methyl-1H-benzimidazole;molecular hydrogen;hydrate is sourced from PubChem (CID 142910284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).