4-[4-[[2-(5,5-difluoropent-1-en-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-phenylsulfanyl-4-piperazin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

C46H59F5N6O5S3 — CID 155484652

IUPAC4-[4-[[2-(5,5-difluoropent-1-en-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-phenylsulfanyl-4-piperazin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
SMILESC=C(CCC(F)F)C1=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC(CCN5CCNCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)CCC(C)(C)C1
InChIInChI=1S/C46H59F5N6O5S3/c1-33(9-16-43(47)48)40-30-45(2,3)19-17-35(40)31-56-25-27-57(28-26-56)37-12-10-34(11-13-37)44(58)54-65(61,62)39-14-15-41(42(29-39)64(59,60)46(49,50)51)53-36(18-22-55-23-20-52-21-24-55)32-63-38-7-5-4-6-8-38/h4-8,10-15,29,36,43,52-53H,1,9,16-28,30-32H2,2-3H3,(H,54,58)
InChIKeyWJXJQBVBLOMXJA-UHFFFAOYSA-N
MW967.21 g/mol
LogP8.20
Rot. Bonds19

About 4-[4-[[2-(5,5-difluoropent-1-en-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-phenylsulfanyl-4-piperazin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

4-[4-[[2-(5,5-difluoropent-1-en-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-phenylsulfanyl-4-piperazin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (PubChem CID 155484652) has the molecular formula C46H59F5N6O5S3 and a molecular weight of 967.21 g/mol. Its IUPAC name is 4-[4-[[2-(5,5-difluoropent-1-en-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-phenylsulfanyl-4-piperazin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

Molecular Properties

Compound Name4-[4-[[2-(5,5-difluoropent-1-en-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-phenylsulfanyl-4-piperazin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
PubChem CID155484652
Molecular FormulaC46H59F5N6O5S3
Molecular Weight967.21 g/mol
Exact Mass966.36
IUPAC Name4-[4-[[2-(5,5-difluoropent-1-en-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-phenylsulfanyl-4-piperazin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
SMILESC=C(CCC(F)F)C1=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC(CCN5CCNCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)CCC(C)(C)C1
InChIInChI=1S/C46H59F5N6O5S3/c1-33(9-16-43(47)48)40-30-45(2,3)19-17-35(40)31-56-25-27-57(28-26-56)37-12-10-34(11-13-37)44(58)54-65(61,62)39-14-15-41(42(29-39)64(59,60)46(49,50)51)53-36(18-22-55-23-20-52-21-24-55)32-63-38-7-5-4-6-8-38/h4-8,10-15,29,36,43,52-53H,1,9,16-28,30-32H2,2-3H3,(H,54,58)
InChIKeyWJXJQBVBLOMXJA-UHFFFAOYSA-N
XLogP8.20
TPSA131.16 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.21
LogP ≤ 58.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 4-[4-[[2-(5,5-difluoropent-1-en-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-phenylsulfanyl-4-piperazin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide with MolForge

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Related Compounds

4-[4-[[2-(5,5-difluoropent-1-en-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 167170049
4-[4-[[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-phenylsulfanyl-4-piperazin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 168776385
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-1-phenylsulfanyl-4-piperazin-1-ylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 170330197
4-[4-[(4,4-dimethyl-2-pent-1-en-2-ylcyclohexen-1-yl)methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 155242261
4-[4-[[4,4-dimethyl-2-(3-methylbut-3-enyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 155238936
methyl 1-[3-[4-[[4-[4-[[2-(4,4-difluorobutyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-4-methylpiperidine-4-carboxylate
CID 155473089
7-[4-[(3R)-3-[4-[[4-[4-[[2-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperazin-1-yl]-7-oxoheptanoic acid
CID 166520130
N-[4-[[(2R)-4-[4-(6-aminohexanoyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide;hydrochloride
CID 166520133
4-[4-[[8-[3-(difluoromethyl)but-3-enyl]spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 155239047
[1-[3-[4-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-ylidene]methylphosphonic acid
CID 155100958
4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-1-phenylsulfanyl-4-(3-propan-2-ylazetidin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 176788413
4-(4,4-dimethylpiperidin-1-yl)-N-[4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 176788270

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(5,5-difluoropent-1-en-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-phenylsulfanyl-4-piperazin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?
The IUPAC name of 4-[4-[[2-(5,5-difluoropent-1-en-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-phenylsulfanyl-4-piperazin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (CID 155484652) is 4-[4-[[2-(5,5-difluoropent-1-en-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-phenylsulfanyl-4-piperazin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.
What is the SMILES notation for 4-[4-[[2-(5,5-difluoropent-1-en-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-phenylsulfanyl-4-piperazin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?
The canonical SMILES for 4-[4-[[2-(5,5-difluoropent-1-en-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-phenylsulfanyl-4-piperazin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is C=C(CCC(F)F)C1=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC(CCN5CCNCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)CCC(C)(C)C1.
What is the InChIKey of 4-[4-[[2-(5,5-difluoropent-1-en-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-phenylsulfanyl-4-piperazin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?
The InChIKey is WJXJQBVBLOMXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H59F5N6O5S3/c1-33(9-16-43(47)48)40-30-45(2,3)19-17-35(40)31-56-25-27-57(28-26-56)37-12-10-34(11-13-37)44(58)54-65(61,62)39-14-15-41(42(29-39)64(59,60)46(49,50)51)53-36(18-22-55-23-20-52-21-24-55)32-63-38-7-5-4-6-8-38/h4-8,10-15,29,36,43,52-53H,1,9,16-28,30-32H2,2-3H3,(H,54,58).
What are the key properties of 4-[4-[[2-(5,5-difluoropent-1-en-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-phenylsulfanyl-4-piperazin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?
4-[4-[[2-(5,5-difluoropent-1-en-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-phenylsulfanyl-4-piperazin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide has a molecular weight of 967.21 g/mol, XLogP of 8.20, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(5,5-difluoropent-1-en-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-phenylsulfanyl-4-piperazin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 155484652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).