4,5,6-trifluoro-N-[4-[4-[[[[7-[[4-[4-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]phenyl]-1-bicyclo[2.2.2]octanyl]sulfonyl]-2,5-dihydroxy-2,5-dimethylheptyl]amino]-hydroxymethyl]amino]-1-bicyclo[2.2.2]octanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide

C56H68F4N6O7S — CID 176960611

IUPAC4,5,6-trifluoro-N-[4-[4-[[[[7-[[4-[4-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]phenyl]-1-bicyclo[2.2.2]octanyl]sulfonyl]-2,5-dihydroxy-2,5-dimethylheptyl]amino]-hydroxymethyl]amino]-1-bicyclo[2.2.2]octanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide
SMILESCC(O)(CCC(C)(O)CNC(O)NC12CCC(c3ccc(NC(=O)N4Cc5cc(F)c(F)c(F)c5C4)cc3)(CC1)CC2)CCS(=O)(=O)C12CCC(c3ccc(NC(=O)N4Cc5ccc(F)cc5C4)cc3)(CC1)CC2
InChIInChI=1S/C56H68F4N6O7S/c1-51(70,27-28-74(72,73)56-24-18-54(19-25-56,20-26-56)40-6-11-42(12-7-40)62-49(68)65-31-36-3-8-41(57)29-37(36)32-65)13-14-52(2,71)35-61-48(67)64-55-21-15-53(16-22-55,17-23-55)39-4-9-43(10-5-39)63-50(69)66-33-38-30-45(58)47(60)46(59)44(38)34-66/h3-12,29-30,48,61,64,67,70-71H,13-28,31-35H2,1-2H3,(H,62,68)(H,63,69)
InChIKeyKGIWTFQVLCDHNN-UHFFFAOYSA-N
MW1045.25 g/mol
LogP9.27
Rot. Bonds16

About 4,5,6-trifluoro-N-[4-[4-[[[[7-[[4-[4-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]phenyl]-1-bicyclo[2.2.2]octanyl]sulfonyl]-2,5-dihydroxy-2,5-dimethylheptyl]amino]-hydroxymethyl]amino]-1-bicyclo[2.2.2]octanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide

4,5,6-trifluoro-N-[4-[4-[[[[7-[[4-[4-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]phenyl]-1-bicyclo[2.2.2]octanyl]sulfonyl]-2,5-dihydroxy-2,5-dimethylheptyl]amino]-hydroxymethyl]amino]-1-bicyclo[2.2.2]octanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide (PubChem CID 176960611) has the molecular formula C56H68F4N6O7S and a molecular weight of 1045.25 g/mol. Its IUPAC name is 4,5,6-trifluoro-N-[4-[4-[[[[7-[[4-[4-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]phenyl]-1-bicyclo[2.2.2]octanyl]sulfonyl]-2,5-dihydroxy-2,5-dimethylheptyl]amino]-hydroxymethyl]amino]-1-bicyclo[2.2.2]octanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide.

Molecular Properties

Compound Name4,5,6-trifluoro-N-[4-[4-[[[[7-[[4-[4-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]phenyl]-1-bicyclo[2.2.2]octanyl]sulfonyl]-2,5-dihydroxy-2,5-dimethylheptyl]amino]-hydroxymethyl]amino]-1-bicyclo[2.2.2]octanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide
PubChem CID176960611
Molecular FormulaC56H68F4N6O7S
Molecular Weight1045.25 g/mol
Exact Mass1044.48
IUPAC Name4,5,6-trifluoro-N-[4-[4-[[[[7-[[4-[4-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]phenyl]-1-bicyclo[2.2.2]octanyl]sulfonyl]-2,5-dihydroxy-2,5-dimethylheptyl]amino]-hydroxymethyl]amino]-1-bicyclo[2.2.2]octanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide
SMILESCC(O)(CCC(C)(O)CNC(O)NC12CCC(c3ccc(NC(=O)N4Cc5cc(F)c(F)c(F)c5C4)cc3)(CC1)CC2)CCS(=O)(=O)C12CCC(c3ccc(NC(=O)N4Cc5ccc(F)cc5C4)cc3)(CC1)CC2
InChIInChI=1S/C56H68F4N6O7S/c1-51(70,27-28-74(72,73)56-24-18-54(19-25-56,20-26-56)40-6-11-42(12-7-40)62-49(68)65-31-36-3-8-41(57)29-37(36)32-65)13-14-52(2,71)35-61-48(67)64-55-21-15-53(16-22-55,17-23-55)39-4-9-43(10-5-39)63-50(69)66-33-38-30-45(58)47(60)46(59)44(38)34-66/h3-12,29-30,48,61,64,67,70-71H,13-28,31-35H2,1-2H3,(H,62,68)(H,63,69)
InChIKeyKGIWTFQVLCDHNN-UHFFFAOYSA-N
XLogP9.27
TPSA183.57 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001045.25
LogP ≤ 59.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4,5,6-trifluoro-N-[4-[4-[[[[7-[[4-[4-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]phenyl]-1-bicyclo[2.2.2]octanyl]sulfonyl]-2,5-dihydroxy-2,5-dimethylheptyl]amino]-hydroxymethyl]amino]-1-bicyclo[2.2.2]octanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide with MolForge

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Related Compounds

N-[4-[4-[(2-acetamido-2-methylpropyl)-methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide
CID 176960386
methyl 4-[4-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]phenyl]bicyclo[2.2.2]octane-1-carboxylate
CID 176961003
5-fluoro-N-[4-[3-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 176960520
5-fluoro-N-[4-[1-[3-(3-hydroxy-3-methylbutyl)sulfonylpropyl]cyclohexyl]phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 176960523
4-fluoro-N-[4-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-bicyclo[2.2.2]octanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 176960828
ethane;5-fluoro-N-(4-heptan-4-ylphenyl)-1,3-dihydroisoindole-2-carboxamide
CID 176960851
5-fluoro-N-methyl-1,3-dihydroisoindole-2-carboxamide
CID 175773475
N-[4-[1-(2,2-dimethylpropylcarbamoyl)piperidin-4-yl]phenyl]-4,6-difluoro-1,3-dihydroisoindole-2-carboxamide
CID 176960821
1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylamino)ethanone;hydrochloride
CID 120705217
4,5,6-trifluoro-N-[2-fluoro-4-[1-(2-hydroxy-2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 176960644
5-fluoro-N-[4-[1-[2-[(2-hydroxy-2-methylpropyl)-methylamino]-2-oxoacetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 176960401
5-[(2,4-difluoro-6-methoxyphenyl)sulfamoyl]-N-(4-propan-2-ylphenyl)-1,3-dihydroisoindole-2-carboxamide
CID 118074509

Frequently Asked Questions

What is the IUPAC name of 4,5,6-trifluoro-N-[4-[4-[[[[7-[[4-[4-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]phenyl]-1-bicyclo[2.2.2]octanyl]sulfonyl]-2,5-dihydroxy-2,5-dimethylheptyl]amino]-hydroxymethyl]amino]-1-bicyclo[2.2.2]octanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide?
The IUPAC name of 4,5,6-trifluoro-N-[4-[4-[[[[7-[[4-[4-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]phenyl]-1-bicyclo[2.2.2]octanyl]sulfonyl]-2,5-dihydroxy-2,5-dimethylheptyl]amino]-hydroxymethyl]amino]-1-bicyclo[2.2.2]octanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide (CID 176960611) is 4,5,6-trifluoro-N-[4-[4-[[[[7-[[4-[4-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]phenyl]-1-bicyclo[2.2.2]octanyl]sulfonyl]-2,5-dihydroxy-2,5-dimethylheptyl]amino]-hydroxymethyl]amino]-1-bicyclo[2.2.2]octanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide.
What is the SMILES notation for 4,5,6-trifluoro-N-[4-[4-[[[[7-[[4-[4-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]phenyl]-1-bicyclo[2.2.2]octanyl]sulfonyl]-2,5-dihydroxy-2,5-dimethylheptyl]amino]-hydroxymethyl]amino]-1-bicyclo[2.2.2]octanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide?
The canonical SMILES for 4,5,6-trifluoro-N-[4-[4-[[[[7-[[4-[4-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]phenyl]-1-bicyclo[2.2.2]octanyl]sulfonyl]-2,5-dihydroxy-2,5-dimethylheptyl]amino]-hydroxymethyl]amino]-1-bicyclo[2.2.2]octanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide is CC(O)(CCC(C)(O)CNC(O)NC12CCC(c3ccc(NC(=O)N4Cc5cc(F)c(F)c(F)c5C4)cc3)(CC1)CC2)CCS(=O)(=O)C12CCC(c3ccc(NC(=O)N4Cc5ccc(F)cc5C4)cc3)(CC1)CC2.
What is the InChIKey of 4,5,6-trifluoro-N-[4-[4-[[[[7-[[4-[4-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]phenyl]-1-bicyclo[2.2.2]octanyl]sulfonyl]-2,5-dihydroxy-2,5-dimethylheptyl]amino]-hydroxymethyl]amino]-1-bicyclo[2.2.2]octanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide?
The InChIKey is KGIWTFQVLCDHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H68F4N6O7S/c1-51(70,27-28-74(72,73)56-24-18-54(19-25-56,20-26-56)40-6-11-42(12-7-40)62-49(68)65-31-36-3-8-41(57)29-37(36)32-65)13-14-52(2,71)35-61-48(67)64-55-21-15-53(16-22-55,17-23-55)39-4-9-43(10-5-39)63-50(69)66-33-38-30-45(58)47(60)46(59)44(38)34-66/h3-12,29-30,48,61,64,67,70-71H,13-28,31-35H2,1-2H3,(H,62,68)(H,63,69).
What are the key properties of 4,5,6-trifluoro-N-[4-[4-[[[[7-[[4-[4-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]phenyl]-1-bicyclo[2.2.2]octanyl]sulfonyl]-2,5-dihydroxy-2,5-dimethylheptyl]amino]-hydroxymethyl]amino]-1-bicyclo[2.2.2]octanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide?
4,5,6-trifluoro-N-[4-[4-[[[[7-[[4-[4-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]phenyl]-1-bicyclo[2.2.2]octanyl]sulfonyl]-2,5-dihydroxy-2,5-dimethylheptyl]amino]-hydroxymethyl]amino]-1-bicyclo[2.2.2]octanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide has a molecular weight of 1045.25 g/mol, XLogP of 9.27, 16 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trifluoro-N-[4-[4-[[[[7-[[4-[4-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]phenyl]-1-bicyclo[2.2.2]octanyl]sulfonyl]-2,5-dihydroxy-2,5-dimethylheptyl]amino]-hydroxymethyl]amino]-1-bicyclo[2.2.2]octanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide is sourced from PubChem (CID 176960611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).