tert-butyl N-[[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-hydroxy-4-methoxy-3-oxo-2H-isoindol-5-yl]methyl]-N-(2,2-difluoroethyl)carbamate

C31H27ClF7N3O6 — CID 175994748

IUPACtert-butyl N-[[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-hydroxy-4-methoxy-3-oxo-2H-isoindol-5-yl]methyl]-N-(2,2-difluoroethyl)carbamate
SMILESCOc1c(CN(CC(F)F)C(=O)OC(C)(C)C)cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c1C(=O)NC2(O)c1cc(F)ccc1Cl
InChIInChI=1S/C31H27ClF7N3O6/c1-29(2,3)48-28(45)42(13-22(35)36)12-15-9-21(40-26(43)14-7-16(31(37,38)39)10-18(34)8-14)24-23(25(15)47-4)27(44)41-30(24,46)19-11-17(33)5-6-20(19)32/h5-11,22,46H,12-13H2,1-4H3,(H,40,43)(H,41,44)
InChIKeyRDUXINCTPVVARU-UHFFFAOYSA-N
MW706.01 g/mol
LogP6.84
Rot. Bonds8

About tert-butyl N-[[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-hydroxy-4-methoxy-3-oxo-2H-isoindol-5-yl]methyl]-N-(2,2-difluoroethyl)carbamate

tert-butyl N-[[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-hydroxy-4-methoxy-3-oxo-2H-isoindol-5-yl]methyl]-N-(2,2-difluoroethyl)carbamate (PubChem CID 175994748) has the molecular formula C31H27ClF7N3O6 and a molecular weight of 706.01 g/mol. Its IUPAC name is tert-butyl N-[[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-hydroxy-4-methoxy-3-oxo-2H-isoindol-5-yl]methyl]-N-(2,2-difluoroethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-hydroxy-4-methoxy-3-oxo-2H-isoindol-5-yl]methyl]-N-(2,2-difluoroethyl)carbamate
PubChem CID175994748
Molecular FormulaC31H27ClF7N3O6
Molecular Weight706.01 g/mol
Exact Mass705.15
IUPAC Nametert-butyl N-[[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-hydroxy-4-methoxy-3-oxo-2H-isoindol-5-yl]methyl]-N-(2,2-difluoroethyl)carbamate
SMILESCOc1c(CN(CC(F)F)C(=O)OC(C)(C)C)cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c1C(=O)NC2(O)c1cc(F)ccc1Cl
InChIInChI=1S/C31H27ClF7N3O6/c1-29(2,3)48-28(45)42(13-22(35)36)12-15-9-21(40-26(43)14-7-16(31(37,38)39)10-18(34)8-14)24-23(25(15)47-4)27(44)41-30(24,46)19-11-17(33)5-6-20(19)32/h5-11,22,46H,12-13H2,1-4H3,(H,40,43)(H,41,44)
InChIKeyRDUXINCTPVVARU-UHFFFAOYSA-N
XLogP6.84
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.01
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[[4-(2-chloro-5-fluorobenzoyl)-3-cyano-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methoxyphenyl]methyl]-N-(2,2-difluoroethyl)carbamate
CID 170750947
N-[3-bromo-6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-8-oxo-7H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750171
N-[7-(2-chloro-5-fluorophenyl)-7-hydroxy-3-methyl-2,9-dioxo-1,8-dihydropyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 175994666
N-[7-(2-chloro-5-fluorophenyl)-7-hydroxy-2,9-dioxo-1,8-dihydropyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750884
N-[6-(2-chloro-5-fluorophenyl)-3-[(E)-2-ethoxyethenyl]-6-hydroxy-2-methyl-8-oxo-7H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176890527
N-[6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-3-methylsulfonyl-8-oxo-7H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176890522
methyl 1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindole-5-carboxylate
CID 163980333
N-[(6R)-6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-8-oxo-6,7-dihydropyrrolo[3,4-e]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750046
[6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-1-(difluoromethyl)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-8-oxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-2-ylidene]azanide
CID 177201900
N-[3-(2-chloro-5-fluorophenyl)-6-(2-hydroxy-2-methylpropoxy)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176618904
N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(2-hydroxy-2-methylpropoxy)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822506
tert-butyl N-[2-[[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]sulfanyl]ethyl]carbamate
CID 166821753

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-hydroxy-4-methoxy-3-oxo-2H-isoindol-5-yl]methyl]-N-(2,2-difluoroethyl)carbamate?
The IUPAC name of tert-butyl N-[[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-hydroxy-4-methoxy-3-oxo-2H-isoindol-5-yl]methyl]-N-(2,2-difluoroethyl)carbamate (CID 175994748) is tert-butyl N-[[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-hydroxy-4-methoxy-3-oxo-2H-isoindol-5-yl]methyl]-N-(2,2-difluoroethyl)carbamate.
What is the SMILES notation for tert-butyl N-[[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-hydroxy-4-methoxy-3-oxo-2H-isoindol-5-yl]methyl]-N-(2,2-difluoroethyl)carbamate?
The canonical SMILES for tert-butyl N-[[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-hydroxy-4-methoxy-3-oxo-2H-isoindol-5-yl]methyl]-N-(2,2-difluoroethyl)carbamate is COc1c(CN(CC(F)F)C(=O)OC(C)(C)C)cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c1C(=O)NC2(O)c1cc(F)ccc1Cl.
What is the InChIKey of tert-butyl N-[[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-hydroxy-4-methoxy-3-oxo-2H-isoindol-5-yl]methyl]-N-(2,2-difluoroethyl)carbamate?
The InChIKey is RDUXINCTPVVARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClF7N3O6/c1-29(2,3)48-28(45)42(13-22(35)36)12-15-9-21(40-26(43)14-7-16(31(37,38)39)10-18(34)8-14)24-23(25(15)47-4)27(44)41-30(24,46)19-11-17(33)5-6-20(19)32/h5-11,22,46H,12-13H2,1-4H3,(H,40,43)(H,41,44).
What are the key properties of tert-butyl N-[[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-hydroxy-4-methoxy-3-oxo-2H-isoindol-5-yl]methyl]-N-(2,2-difluoroethyl)carbamate?
tert-butyl N-[[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-hydroxy-4-methoxy-3-oxo-2H-isoindol-5-yl]methyl]-N-(2,2-difluoroethyl)carbamate has a molecular weight of 706.01 g/mol, XLogP of 6.84, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-hydroxy-4-methoxy-3-oxo-2H-isoindol-5-yl]methyl]-N-(2,2-difluoroethyl)carbamate is sourced from PubChem (CID 175994748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).