2-[6-methoxy-2-methyl-5-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]-1,3-dihydroisoindol-1-yl]acetonitrile

C18H21F3N4O2 — CID 177238367

IUPAC2-[6-methoxy-2-methyl-5-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]-1,3-dihydroisoindol-1-yl]acetonitrile
SMILESCOc1cc2c(cc1N1CCCN(CC(F)(F)F)C1=O)CN(C)C2CC#N
InChIInChI=1S/C18H21F3N4O2/c1-23-10-12-8-15(16(27-2)9-13(12)14(23)4-5-22)25-7-3-6-24(17(25)26)11-18(19,20)21/h8-9,14H,3-4,6-7,10-11H2,1-2H3
InChIKeyLFYABLNZUKRZKC-UHFFFAOYSA-N
MW382.39 g/mol
LogP3.29
Rot. Bonds4

About 2-[6-methoxy-2-methyl-5-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]-1,3-dihydroisoindol-1-yl]acetonitrile

2-[6-methoxy-2-methyl-5-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]-1,3-dihydroisoindol-1-yl]acetonitrile (PubChem CID 177238367) has the molecular formula C18H21F3N4O2 and a molecular weight of 382.39 g/mol. Its IUPAC name is 2-[6-methoxy-2-methyl-5-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]-1,3-dihydroisoindol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[6-methoxy-2-methyl-5-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]-1,3-dihydroisoindol-1-yl]acetonitrile
PubChem CID177238367
Molecular FormulaC18H21F3N4O2
Molecular Weight382.39 g/mol
Exact Mass382.16
IUPAC Name2-[6-methoxy-2-methyl-5-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]-1,3-dihydroisoindol-1-yl]acetonitrile
SMILESCOc1cc2c(cc1N1CCCN(CC(F)(F)F)C1=O)CN(C)C2CC#N
InChIInChI=1S/C18H21F3N4O2/c1-23-10-12-8-15(16(27-2)9-13(12)14(23)4-5-22)25-7-3-6-24(17(25)26)11-18(19,20)21/h8-9,14H,3-4,6-7,10-11H2,1-2H3
InChIKeyLFYABLNZUKRZKC-UHFFFAOYSA-N
XLogP3.29
TPSA59.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-methoxy-2-methyl-5-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]-1,3-dihydroisoindol-1-yl]acetonitrile?
The IUPAC name of 2-[6-methoxy-2-methyl-5-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]-1,3-dihydroisoindol-1-yl]acetonitrile (CID 177238367) is 2-[6-methoxy-2-methyl-5-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]-1,3-dihydroisoindol-1-yl]acetonitrile.
What is the SMILES notation for 2-[6-methoxy-2-methyl-5-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]-1,3-dihydroisoindol-1-yl]acetonitrile?
The canonical SMILES for 2-[6-methoxy-2-methyl-5-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]-1,3-dihydroisoindol-1-yl]acetonitrile is COc1cc2c(cc1N1CCCN(CC(F)(F)F)C1=O)CN(C)C2CC#N.
What is the InChIKey of 2-[6-methoxy-2-methyl-5-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]-1,3-dihydroisoindol-1-yl]acetonitrile?
The InChIKey is LFYABLNZUKRZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O2/c1-23-10-12-8-15(16(27-2)9-13(12)14(23)4-5-22)25-7-3-6-24(17(25)26)11-18(19,20)21/h8-9,14H,3-4,6-7,10-11H2,1-2H3.
What are the key properties of 2-[6-methoxy-2-methyl-5-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]-1,3-dihydroisoindol-1-yl]acetonitrile?
2-[6-methoxy-2-methyl-5-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]-1,3-dihydroisoindol-1-yl]acetonitrile has a molecular weight of 382.39 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methoxy-2-methyl-5-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]-1,3-dihydroisoindol-1-yl]acetonitrile is sourced from PubChem (CID 177238367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).