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

C17H19F3N4O2 — CID 177239676

IUPAC2-[6-hydroxy-2-methyl-5-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]-1,3-dihydroisoindol-1-yl]acetonitrile
SMILESCN1Cc2cc(N3CCCN(CC(F)(F)F)C3=O)c(O)cc2C1CC#N
InChIInChI=1S/C17H19F3N4O2/c1-22-9-11-7-14(15(25)8-12(11)13(22)3-4-21)24-6-2-5-23(16(24)26)10-17(18,19)20/h7-8,13,25H,2-3,5-6,9-10H2,1H3
InChIKeyDPHPLWISXXCUQZ-UHFFFAOYSA-N
MW368.36 g/mol
LogP2.99
Rot. Bonds3

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

2-[6-hydroxy-2-methyl-5-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]-1,3-dihydroisoindol-1-yl]acetonitrile (PubChem CID 177239676) has the molecular formula C17H19F3N4O2 and a molecular weight of 368.36 g/mol. Its IUPAC name is 2-[6-hydroxy-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-hydroxy-2-methyl-5-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]-1,3-dihydroisoindol-1-yl]acetonitrile
PubChem CID177239676
Molecular FormulaC17H19F3N4O2
Molecular Weight368.36 g/mol
Exact Mass368.15
IUPAC Name2-[6-hydroxy-2-methyl-5-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]-1,3-dihydroisoindol-1-yl]acetonitrile
SMILESCN1Cc2cc(N3CCCN(CC(F)(F)F)C3=O)c(O)cc2C1CC#N
InChIInChI=1S/C17H19F3N4O2/c1-22-9-11-7-14(15(25)8-12(11)13(22)3-4-21)24-6-2-5-23(16(24)26)10-17(18,19)20/h7-8,13,25H,2-3,5-6,9-10H2,1H3
InChIKeyDPHPLWISXXCUQZ-UHFFFAOYSA-N
XLogP2.99
TPSA70.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-hydroxy-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-hydroxy-2-methyl-5-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]-1,3-dihydroisoindol-1-yl]acetonitrile (CID 177239676) is 2-[6-hydroxy-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-hydroxy-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-hydroxy-2-methyl-5-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]-1,3-dihydroisoindol-1-yl]acetonitrile is CN1Cc2cc(N3CCCN(CC(F)(F)F)C3=O)c(O)cc2C1CC#N.
What is the InChIKey of 2-[6-hydroxy-2-methyl-5-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]-1,3-dihydroisoindol-1-yl]acetonitrile?
The InChIKey is DPHPLWISXXCUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O2/c1-22-9-11-7-14(15(25)8-12(11)13(22)3-4-21)24-6-2-5-23(16(24)26)10-17(18,19)20/h7-8,13,25H,2-3,5-6,9-10H2,1H3.
What are the key properties of 2-[6-hydroxy-2-methyl-5-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]-1,3-dihydroisoindol-1-yl]acetonitrile?
2-[6-hydroxy-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 368.36 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-hydroxy-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 177239676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).