tert-butyl N-[[3,5-dichloro-4-[[3-(5,6-dimethoxy-1,3-dihydroisoindole-2-carbonyl)-2-oxo-6-(trifluoromethyl)-1H-pyridin-4-yl]sulfanyl]phenyl]methyl]carbamate;ethane

C31H34Cl2F3N3O6S — CID 177238494

IUPACtert-butyl N-[[3,5-dichloro-4-[[3-(5,6-dimethoxy-1,3-dihydroisoindole-2-carbonyl)-2-oxo-6-(trifluoromethyl)-1H-pyridin-4-yl]sulfanyl]phenyl]methyl]carbamate;ethane
SMILESCC.COc1cc2c(cc1OC)CN(C(=O)c1c(Sc3c(Cl)cc(CNC(=O)OC(C)(C)C)cc3Cl)cc(C(F)(F)F)[nH]c1=O)C2
InChIInChI=1S/C29H28Cl2F3N3O6S.C2H6/c1-28(2,3)43-27(40)35-11-14-6-17(30)24(18(31)7-14)44-21-10-22(29(32,33)34)36-25(38)23(21)26(39)37-12-15-8-19(41-4)20(42-5)9-16(15)13-37;1-2/h6-10H,11-13H2,1-5H3,(H,35,40)(H,36,38);1-2H3
InChIKeyLXKLJKVLZGUSGG-UHFFFAOYSA-N
MW704.59 g/mol
LogP8.08
Rot. Bonds7

About tert-butyl N-[[3,5-dichloro-4-[[3-(5,6-dimethoxy-1,3-dihydroisoindole-2-carbonyl)-2-oxo-6-(trifluoromethyl)-1H-pyridin-4-yl]sulfanyl]phenyl]methyl]carbamate;ethane

tert-butyl N-[[3,5-dichloro-4-[[3-(5,6-dimethoxy-1,3-dihydroisoindole-2-carbonyl)-2-oxo-6-(trifluoromethyl)-1H-pyridin-4-yl]sulfanyl]phenyl]methyl]carbamate;ethane (PubChem CID 177238494) has the molecular formula C31H34Cl2F3N3O6S and a molecular weight of 704.59 g/mol. Its IUPAC name is tert-butyl N-[[3,5-dichloro-4-[[3-(5,6-dimethoxy-1,3-dihydroisoindole-2-carbonyl)-2-oxo-6-(trifluoromethyl)-1H-pyridin-4-yl]sulfanyl]phenyl]methyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[[3,5-dichloro-4-[[3-(5,6-dimethoxy-1,3-dihydroisoindole-2-carbonyl)-2-oxo-6-(trifluoromethyl)-1H-pyridin-4-yl]sulfanyl]phenyl]methyl]carbamate;ethane
PubChem CID177238494
Molecular FormulaC31H34Cl2F3N3O6S
Molecular Weight704.59 g/mol
Exact Mass703.15
IUPAC Nametert-butyl N-[[3,5-dichloro-4-[[3-(5,6-dimethoxy-1,3-dihydroisoindole-2-carbonyl)-2-oxo-6-(trifluoromethyl)-1H-pyridin-4-yl]sulfanyl]phenyl]methyl]carbamate;ethane
SMILESCC.COc1cc2c(cc1OC)CN(C(=O)c1c(Sc3c(Cl)cc(CNC(=O)OC(C)(C)C)cc3Cl)cc(C(F)(F)F)[nH]c1=O)C2
InChIInChI=1S/C29H28Cl2F3N3O6S.C2H6/c1-28(2,3)43-27(40)35-11-14-6-17(30)24(18(31)7-14)44-21-10-22(29(32,33)34)36-25(38)23(21)26(39)37-12-15-8-19(41-4)20(42-5)9-16(15)13-37;1-2/h6-10H,11-13H2,1-5H3,(H,35,40)(H,36,38);1-2H3
InChIKeyLXKLJKVLZGUSGG-UHFFFAOYSA-N
XLogP8.08
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.59
LogP ≤ 58.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[[3,5-dichloro-4-[[3-(5,6-dimethoxy-1,3-dihydroisoindole-2-carbonyl)-2-oxo-6-(trifluoromethyl)-1H-pyridin-4-yl]sulfanyl]phenyl]methyl]carbamate;ethane with MolForge

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Related Compounds

6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-3-[5-methoxy-6-(2-oxopyrrolidin-1-yl)-1,3-dihydroisoindole-2-carbonyl]-1H-pyridin-2-one
CID 177239396
4-(2,6-dichlorophenyl)sulfanyl-3-[5-(5-methyl-2-oxoimidazolidin-1-yl)-1,3-dihydroisoindole-2-carbonyl]-6-(trifluoromethyl)-1H-pyridin-2-one
CID 177238883
N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-cyanophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-N-(3-methoxypropyl)formamide
CID 177238895
tert-butyl 5-chloro-4-[[6-[chloro(difluoro)methyl]-3-ethoxycarbonyl-2-oxo-1H-pyridin-4-yl]sulfanyl]-1,3-dihydroisoindole-2-carboxylate
CID 177239247
1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 177239513
tert-butyl N-[(3,5-dichloro-4-hydroxyphenyl)methyl]carbamate
CID 20610080
1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-(methoxymethyl)-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one
CID 177238574
tert-butyl N-[(3,5-dimethoxyphenyl)methyl]carbamate
CID 134964726
tert-butyl N-[(6-chloro-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]carbamate
CID 146200931
1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-1,3-diazocan-2-one
CID 177239698
2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-(2-oxopiperidin-1-yl)-1,3-dihydroisoindole-5-carbaldehyde
CID 177238493
2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-2-[4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1-methyl-3H-isoindol-1-yl]acetonitrile
CID 177238419

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3,5-dichloro-4-[[3-(5,6-dimethoxy-1,3-dihydroisoindole-2-carbonyl)-2-oxo-6-(trifluoromethyl)-1H-pyridin-4-yl]sulfanyl]phenyl]methyl]carbamate;ethane?
The IUPAC name of tert-butyl N-[[3,5-dichloro-4-[[3-(5,6-dimethoxy-1,3-dihydroisoindole-2-carbonyl)-2-oxo-6-(trifluoromethyl)-1H-pyridin-4-yl]sulfanyl]phenyl]methyl]carbamate;ethane (CID 177238494) is tert-butyl N-[[3,5-dichloro-4-[[3-(5,6-dimethoxy-1,3-dihydroisoindole-2-carbonyl)-2-oxo-6-(trifluoromethyl)-1H-pyridin-4-yl]sulfanyl]phenyl]methyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[[3,5-dichloro-4-[[3-(5,6-dimethoxy-1,3-dihydroisoindole-2-carbonyl)-2-oxo-6-(trifluoromethyl)-1H-pyridin-4-yl]sulfanyl]phenyl]methyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[[3,5-dichloro-4-[[3-(5,6-dimethoxy-1,3-dihydroisoindole-2-carbonyl)-2-oxo-6-(trifluoromethyl)-1H-pyridin-4-yl]sulfanyl]phenyl]methyl]carbamate;ethane is CC.COc1cc2c(cc1OC)CN(C(=O)c1c(Sc3c(Cl)cc(CNC(=O)OC(C)(C)C)cc3Cl)cc(C(F)(F)F)[nH]c1=O)C2.
What is the InChIKey of tert-butyl N-[[3,5-dichloro-4-[[3-(5,6-dimethoxy-1,3-dihydroisoindole-2-carbonyl)-2-oxo-6-(trifluoromethyl)-1H-pyridin-4-yl]sulfanyl]phenyl]methyl]carbamate;ethane?
The InChIKey is LXKLJKVLZGUSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2F3N3O6S.C2H6/c1-28(2,3)43-27(40)35-11-14-6-17(30)24(18(31)7-14)44-21-10-22(29(32,33)34)36-25(38)23(21)26(39)37-12-15-8-19(41-4)20(42-5)9-16(15)13-37;1-2/h6-10H,11-13H2,1-5H3,(H,35,40)(H,36,38);1-2H3.
What are the key properties of tert-butyl N-[[3,5-dichloro-4-[[3-(5,6-dimethoxy-1,3-dihydroisoindole-2-carbonyl)-2-oxo-6-(trifluoromethyl)-1H-pyridin-4-yl]sulfanyl]phenyl]methyl]carbamate;ethane?
tert-butyl N-[[3,5-dichloro-4-[[3-(5,6-dimethoxy-1,3-dihydroisoindole-2-carbonyl)-2-oxo-6-(trifluoromethyl)-1H-pyridin-4-yl]sulfanyl]phenyl]methyl]carbamate;ethane has a molecular weight of 704.59 g/mol, XLogP of 8.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3,5-dichloro-4-[[3-(5,6-dimethoxy-1,3-dihydroisoindole-2-carbonyl)-2-oxo-6-(trifluoromethyl)-1H-pyridin-4-yl]sulfanyl]phenyl]methyl]carbamate;ethane is sourced from PubChem (CID 177238494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).