2-(1-cyanopropan-2-yl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide

C21H18F3N3O3 — CID 44544123

IUPAC2-(1-cyanopropan-2-yl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
SMILESCC(CC#N)N1C(=O)c2ccccc2C1C(=O)NCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H18F3N3O3/c1-13(10-11-25)27-18(16-4-2-3-5-17(16)20(27)29)19(28)26-12-14-6-8-15(9-7-14)30-21(22,23)24/h2-9,13,18H,10,12H2,1H3,(H,26,28)
InChIKeyFDVHTMPORAQXDN-UHFFFAOYSA-N
MW417.39 g/mol
LogP3.70
Rot. Bonds6

About 2-(1-cyanopropan-2-yl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide

2-(1-cyanopropan-2-yl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide (PubChem CID 44544123) has the molecular formula C21H18F3N3O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is 2-(1-cyanopropan-2-yl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name2-(1-cyanopropan-2-yl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
PubChem CID44544123
Molecular FormulaC21H18F3N3O3
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC Name2-(1-cyanopropan-2-yl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
SMILESCC(CC#N)N1C(=O)c2ccccc2C1C(=O)NCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H18F3N3O3/c1-13(10-11-25)27-18(16-4-2-3-5-17(16)20(27)29)19(28)26-12-14-6-8-15(9-7-14)30-21(22,23)24/h2-9,13,18H,10,12H2,1H3,(H,26,28)
InChIKeyFDVHTMPORAQXDN-UHFFFAOYSA-N
XLogP3.70
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyanopropan-2-yl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
The IUPAC name of 2-(1-cyanopropan-2-yl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide (CID 44544123) is 2-(1-cyanopropan-2-yl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide.
What is the SMILES notation for 2-(1-cyanopropan-2-yl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
The canonical SMILES for 2-(1-cyanopropan-2-yl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide is CC(CC#N)N1C(=O)c2ccccc2C1C(=O)NCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-(1-cyanopropan-2-yl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
The InChIKey is FDVHTMPORAQXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3/c1-13(10-11-25)27-18(16-4-2-3-5-17(16)20(27)29)19(28)26-12-14-6-8-15(9-7-14)30-21(22,23)24/h2-9,13,18H,10,12H2,1H3,(H,26,28).
What are the key properties of 2-(1-cyanopropan-2-yl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
2-(1-cyanopropan-2-yl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide has a molecular weight of 417.39 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyanopropan-2-yl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide is sourced from PubChem (CID 44544123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).