tert-butyl 5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-dihydroisoindole-2-carboxylate

C22H23F3N2O3 — CID 59536542

IUPACtert-butyl 5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccc(C(=O)NCc3ccccc3C(F)(F)F)cc2C1
InChIInChI=1S/C22H23F3N2O3/c1-21(2,3)30-20(29)27-12-16-9-8-14(10-17(16)13-27)19(28)26-11-15-6-4-5-7-18(15)22(23,24)25/h4-10H,11-13H2,1-3H3,(H,26,28)
InChIKeyYCSWJKPBQUXCDB-UHFFFAOYSA-N
MW420.43 g/mol
LogP4.89
Rot. Bonds3

About tert-butyl 5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-dihydroisoindole-2-carboxylate

tert-butyl 5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 59536542) has the molecular formula C22H23F3N2O3 and a molecular weight of 420.43 g/mol. Its IUPAC name is tert-butyl 5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-dihydroisoindole-2-carboxylate
PubChem CID59536542
Molecular FormulaC22H23F3N2O3
Molecular Weight420.43 g/mol
Exact Mass420.17
IUPAC Nametert-butyl 5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccc(C(=O)NCc3ccccc3C(F)(F)F)cc2C1
InChIInChI=1S/C22H23F3N2O3/c1-21(2,3)30-20(29)27-12-16-9-8-14(10-17(16)13-27)19(28)26-11-15-6-4-5-7-18(15)22(23,24)25/h4-10H,11-13H2,1-3H3,(H,26,28)
InChIKeyYCSWJKPBQUXCDB-UHFFFAOYSA-N
XLogP4.89
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 7-(benzylcarbamoyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 67161584
tert-butyl 5-propanoyl-1,3-dihydroisoindole-2-carboxylate
CID 154559806
2-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 25266234
2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-5-yl]-2-oxoacetic acid
CID 135388079
2-oxo-1-propyl-N-[[2-(trifluoromethyl)phenyl]methyl]-3H-indole-5-carboxamide
CID 71840690
2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxamide
CID 171676575
tert-butyl 5-(benzylamino)-1,3-dihydroisoindole-2-carboxylate
CID 130845519
3-hydroxy-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
CID 62879274
tert-butyl 5-[[[2-(dimethylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121283441
tert-butyl 5-(N'-hydroxycarbamimidoyl)-1,3-dihydroisoindole-2-carboxylate
CID 86661808
tert-butyl 3-[[2-(trifluoromethyl)phenyl]methylidene]azetidine-1-carboxylate
CID 68851855
tert-butyl 7-(methylcarbamoyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 131866233

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-dihydroisoindole-2-carboxylate (CID 59536542) is tert-butyl 5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1Cc2ccc(C(=O)NCc3ccccc3C(F)(F)F)cc2C1.
What is the InChIKey of tert-butyl 5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is YCSWJKPBQUXCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O3/c1-21(2,3)30-20(29)27-12-16-9-8-14(10-17(16)13-27)19(28)26-11-15-6-4-5-7-18(15)22(23,24)25/h4-10H,11-13H2,1-3H3,(H,26,28).
What are the key properties of tert-butyl 5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 420.43 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 59536542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).