tert-butyl 1-[[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonylisoindole-2-carboxylate

C24H21F7N2O6S — CID 129205193

IUPACtert-butyl 1-[[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonylisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)n1cc2cc(S(C)(=O)=O)ccc2c1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1F
InChIInChI=1S/C24H21F7N2O6S/c1-21(2,3)39-20(35)33-11-12-9-14(40(4,37)38)6-7-15(12)18(33)19(34)32-17-8-5-13(10-16(17)25)22(36,23(26,27)28)24(29,30)31/h5-11,36H,1-4H3,(H,32,34)
InChIKeyQEQXWDQLCLQABS-UHFFFAOYSA-N
MW598.49 g/mol
LogP5.53
Rot. Bonds4

About tert-butyl 1-[[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonylisoindole-2-carboxylate

tert-butyl 1-[[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonylisoindole-2-carboxylate (PubChem CID 129205193) has the molecular formula C24H21F7N2O6S and a molecular weight of 598.49 g/mol. Its IUPAC name is tert-butyl 1-[[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonylisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonylisoindole-2-carboxylate
PubChem CID129205193
Molecular FormulaC24H21F7N2O6S
Molecular Weight598.49 g/mol
Exact Mass598.10
IUPAC Nametert-butyl 1-[[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonylisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)n1cc2cc(S(C)(=O)=O)ccc2c1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1F
InChIInChI=1S/C24H21F7N2O6S/c1-21(2,3)39-20(35)33-11-12-9-14(40(4,37)38)6-7-15(12)18(33)19(34)32-17-8-5-13(10-16(17)25)22(36,23(26,27)28)24(29,30)31/h5-11,36H,1-4H3,(H,32,34)
InChIKeyQEQXWDQLCLQABS-UHFFFAOYSA-N
XLogP5.53
TPSA114.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.49
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-acetyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonylisoindole-1-carboxamide
CID 175163696
5-methylsulfonyl-1-[[4-[1,1,1,4-tetrafluoro-2-(trifluoromethyl)butan-2-yl]phenyl]carbamoyl]isoindole-2-carboxylic acid
CID 146473590
N-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 157046290
N-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrochloride
CID 157046289
1-[[4-[1,1,1,3,3,3-hexafluoro-2-(2-methyltetrazol-5-yl)propan-2-yl]phenyl]carbamoyl]-5-methylsulfonylisoindole-2-carboxylic acid
CID 137362898
tert-butyl 4-[2-[(2-fluoro-4-methylsulfonylphenyl)carbamoyloxy]ethyl]piperidine-1-carboxylate
CID 53261979
tert-butyl N-(2-fluoro-5-methylsulfonylphenyl)carbamate
CID 65143064
tert-butyl 1-[[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate
CID 129205423
N-(4-bromo-2-fluorophenyl)-2-fluoro-4-methylsulfonylbenzamide
CID 71257495
tert-butyl N-[2-[(3-methylsulfonylbenzoyl)amino]-4-(trifluoromethyl)phenyl]carbamate
CID 55970365
tert-butyl 1-cyano-5-(2-methoxyethylsulfonyl)isoindole-2-carboxylate
CID 129205176
tert-butyl N-[2-[[4-(methylsulfonimidoyl)benzoyl]amino]-4-[4-(trifluoromethyl)phenyl]phenyl]carbamate
CID 170184562

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonylisoindole-2-carboxylate?
The IUPAC name of tert-butyl 1-[[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonylisoindole-2-carboxylate (CID 129205193) is tert-butyl 1-[[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonylisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 1-[[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonylisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 1-[[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonylisoindole-2-carboxylate is CC(C)(C)OC(=O)n1cc2cc(S(C)(=O)=O)ccc2c1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1F.
What is the InChIKey of tert-butyl 1-[[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonylisoindole-2-carboxylate?
The InChIKey is QEQXWDQLCLQABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F7N2O6S/c1-21(2,3)39-20(35)33-11-12-9-14(40(4,37)38)6-7-15(12)18(33)19(34)32-17-8-5-13(10-16(17)25)22(36,23(26,27)28)24(29,30)31/h5-11,36H,1-4H3,(H,32,34).
What are the key properties of tert-butyl 1-[[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonylisoindole-2-carboxylate?
tert-butyl 1-[[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonylisoindole-2-carboxylate has a molecular weight of 598.49 g/mol, XLogP of 5.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonylisoindole-2-carboxylate is sourced from PubChem (CID 129205193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).