5-chloro-2-fluoro-4-[[4-[1-[[2-(2-methoxy-3-pyridinyl)-4-(methylsulfonylcarbamoyl)phenoxy]methyl]-3-tricyclo[3.3.1.03,7]nonanyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-N-methylsulfonylbenzamide

C42H49ClFN3O9S2 — CID 123601664

IUPAC5-chloro-2-fluoro-4-[[4-[1-[[2-(2-methoxy-3-pyridinyl)-4-(methylsulfonylcarbamoyl)phenoxy]methyl]-3-tricyclo[3.3.1.03,7]nonanyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-N-methylsulfonylbenzamide
SMILESCOc1ncccc1-c1cc(C(=O)NS(C)(=O)=O)ccc1OCC12CC3CC(C1)C(C1CC(COc4cc(F)c(C(=O)NS(C)(=O)=O)cc4Cl)C4CC1C4(C)C)(C3)C2
InChIInChI=1S/C42H49ClFN3O9S2/c1-40(2)30-15-31(40)32(13-25(30)20-55-36-16-34(44)29(14-33(36)43)38(49)47-58(5,52)53)42-18-23-11-26(42)19-41(17-23,21-42)22-56-35-9-8-24(37(48)46-57(4,50)51)12-28(35)27-7-6-10-45-39(27)54-3/h6-10,12,14,16,23,25-26,30-32H,11,13,15,17-22H2,1-5H3,(H,46,48)(H,47,49)
InChIKeyLIHLNGDLLJSDPK-UHFFFAOYSA-N
MW858.45 g/mol
LogP6.88
Rot. Bonds13

About 5-chloro-2-fluoro-4-[[4-[1-[[2-(2-methoxy-3-pyridinyl)-4-(methylsulfonylcarbamoyl)phenoxy]methyl]-3-tricyclo[3.3.1.03,7]nonanyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-N-methylsulfonylbenzamide

5-chloro-2-fluoro-4-[[4-[1-[[2-(2-methoxy-3-pyridinyl)-4-(methylsulfonylcarbamoyl)phenoxy]methyl]-3-tricyclo[3.3.1.03,7]nonanyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-N-methylsulfonylbenzamide (PubChem CID 123601664) has the molecular formula C42H49ClFN3O9S2 and a molecular weight of 858.45 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[[4-[1-[[2-(2-methoxy-3-pyridinyl)-4-(methylsulfonylcarbamoyl)phenoxy]methyl]-3-tricyclo[3.3.1.03,7]nonanyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[[4-[1-[[2-(2-methoxy-3-pyridinyl)-4-(methylsulfonylcarbamoyl)phenoxy]methyl]-3-tricyclo[3.3.1.03,7]nonanyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-N-methylsulfonylbenzamide
PubChem CID123601664
Molecular FormulaC42H49ClFN3O9S2
Molecular Weight858.45 g/mol
Exact Mass857.26
IUPAC Name5-chloro-2-fluoro-4-[[4-[1-[[2-(2-methoxy-3-pyridinyl)-4-(methylsulfonylcarbamoyl)phenoxy]methyl]-3-tricyclo[3.3.1.03,7]nonanyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-N-methylsulfonylbenzamide
SMILESCOc1ncccc1-c1cc(C(=O)NS(C)(=O)=O)ccc1OCC12CC3CC(C1)C(C1CC(COc4cc(F)c(C(=O)NS(C)(=O)=O)cc4Cl)C4CC1C4(C)C)(C3)C2
InChIInChI=1S/C42H49ClFN3O9S2/c1-40(2)30-15-31(40)32(13-25(30)20-55-36-16-34(44)29(14-33(36)43)38(49)47-58(5,52)53)42-18-23-11-26(42)19-41(17-23,21-42)22-56-35-9-8-24(37(48)46-57(4,50)51)12-28(35)27-7-6-10-45-39(27)54-3/h6-10,12,14,16,23,25-26,30-32H,11,13,15,17-22H2,1-5H3,(H,46,48)(H,47,49)
InChIKeyLIHLNGDLLJSDPK-UHFFFAOYSA-N
XLogP6.88
TPSA167.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.45
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-chloro-2-fluoro-4-[[4-[1-[[2-(2-methoxy-3-pyridinyl)-4-(methylsulfonylcarbamoyl)phenoxy]methyl]-3-tricyclo[3.3.1.03,7]nonanyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-N-methylsulfonylbenzamide with MolForge

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Related Compounds

4-(2-bicyclo[2.2.1]heptanylmethoxy)-5-chloro-2-fluoro-N-methylsulfonylbenzamide
CID 91809358
4-(1-adamantylmethoxy)-2,5-difluoro-N-methylsulfonylbenzamide
CID 91809327
5-chloro-2-fluoro-N-methylsulfonyl-4-[2-(3-tricyclo[3.3.1.03,7]nonanyl)ethoxy]benzamide
CID 123932799
5-chloro-2-fluoro-N-methylsulfonyl-4-[[7-(5-methyltetrazol-2-yl)-3-tricyclo[3.3.1.03,7]nonanyl]methoxy]benzamide
CID 123175382
4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluoro-N-methylsulfonyl-5-(2-propoxy-3-pyridinyl)benzamide
CID 71610529
5-chloro-2-fluoro-N-methylsulfonyl-4-(oxan-4-ylmethoxy)benzamide
CID 171343351
1-[5-chloro-4-[(3-chloro-1-adamantyl)methoxy]-2-fluorophenyl]ethanone
CID 123816292
4-(1-adamantylmethylamino)-5-chloro-2-fluoro-N-methylsulfonylbenzamide
CID 86702839
5-(2-ethoxy-3-pyridinyl)-2-fluoro-N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]benzamide
CID 71612521
4-[3-chloro-4-(trifluoromethoxy)phenoxy]-N-methylsulfonyl-3-(2-propoxy-3-pyridinyl)benzamide
CID 71610667
1-[(2-fluorophenyl)methyl]-5-methoxy-3-(2-methoxy-3-pyridinyl)-N-methylsulfonylpyrrolo[2,3-c]pyridine-2-carboxamide
CID 59490904
4-[2-(1-adamantyl)ethoxy]-5-chloro-N-(dimethylsulfamoyl)-2-fluorobenzamide
CID 86702885

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[[4-[1-[[2-(2-methoxy-3-pyridinyl)-4-(methylsulfonylcarbamoyl)phenoxy]methyl]-3-tricyclo[3.3.1.03,7]nonanyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-N-methylsulfonylbenzamide?
The IUPAC name of 5-chloro-2-fluoro-4-[[4-[1-[[2-(2-methoxy-3-pyridinyl)-4-(methylsulfonylcarbamoyl)phenoxy]methyl]-3-tricyclo[3.3.1.03,7]nonanyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-N-methylsulfonylbenzamide (CID 123601664) is 5-chloro-2-fluoro-4-[[4-[1-[[2-(2-methoxy-3-pyridinyl)-4-(methylsulfonylcarbamoyl)phenoxy]methyl]-3-tricyclo[3.3.1.03,7]nonanyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-N-methylsulfonylbenzamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[[4-[1-[[2-(2-methoxy-3-pyridinyl)-4-(methylsulfonylcarbamoyl)phenoxy]methyl]-3-tricyclo[3.3.1.03,7]nonanyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-N-methylsulfonylbenzamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[[4-[1-[[2-(2-methoxy-3-pyridinyl)-4-(methylsulfonylcarbamoyl)phenoxy]methyl]-3-tricyclo[3.3.1.03,7]nonanyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-N-methylsulfonylbenzamide is COc1ncccc1-c1cc(C(=O)NS(C)(=O)=O)ccc1OCC12CC3CC(C1)C(C1CC(COc4cc(F)c(C(=O)NS(C)(=O)=O)cc4Cl)C4CC1C4(C)C)(C3)C2.
What is the InChIKey of 5-chloro-2-fluoro-4-[[4-[1-[[2-(2-methoxy-3-pyridinyl)-4-(methylsulfonylcarbamoyl)phenoxy]methyl]-3-tricyclo[3.3.1.03,7]nonanyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-N-methylsulfonylbenzamide?
The InChIKey is LIHLNGDLLJSDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49ClFN3O9S2/c1-40(2)30-15-31(40)32(13-25(30)20-55-36-16-34(44)29(14-33(36)43)38(49)47-58(5,52)53)42-18-23-11-26(42)19-41(17-23,21-42)22-56-35-9-8-24(37(48)46-57(4,50)51)12-28(35)27-7-6-10-45-39(27)54-3/h6-10,12,14,16,23,25-26,30-32H,11,13,15,17-22H2,1-5H3,(H,46,48)(H,47,49).
What are the key properties of 5-chloro-2-fluoro-4-[[4-[1-[[2-(2-methoxy-3-pyridinyl)-4-(methylsulfonylcarbamoyl)phenoxy]methyl]-3-tricyclo[3.3.1.03,7]nonanyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-N-methylsulfonylbenzamide?
5-chloro-2-fluoro-4-[[4-[1-[[2-(2-methoxy-3-pyridinyl)-4-(methylsulfonylcarbamoyl)phenoxy]methyl]-3-tricyclo[3.3.1.03,7]nonanyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-N-methylsulfonylbenzamide has a molecular weight of 858.45 g/mol, XLogP of 6.88, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-[[4-[1-[[2-(2-methoxy-3-pyridinyl)-4-(methylsulfonylcarbamoyl)phenoxy]methyl]-3-tricyclo[3.3.1.03,7]nonanyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-N-methylsulfonylbenzamide is sourced from PubChem (CID 123601664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).