2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindole-4-carbonitrile

C14H13F3N4O — CID 154825883

IUPAC2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindole-4-carbonitrile
SMILESN#Cc1cccc2c1CN(C1CNNC(=O)C1C(F)(F)F)C2
InChIInChI=1S/C14H13F3N4O/c15-14(16,17)12-11(5-19-20-13(12)22)21-6-9-3-1-2-8(4-18)10(9)7-21/h1-3,11-12,19H,5-7H2,(H,20,22)
InChIKeyRTUZLVRTTDDFTM-UHFFFAOYSA-N
MW310.28 g/mol
LogP1.06
Rot. Bonds1

About 2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindole-4-carbonitrile

2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindole-4-carbonitrile (PubChem CID 154825883) has the molecular formula C14H13F3N4O and a molecular weight of 310.28 g/mol. Its IUPAC name is 2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindole-4-carbonitrile.

Molecular Properties

Compound Name2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindole-4-carbonitrile
PubChem CID154825883
Molecular FormulaC14H13F3N4O
Molecular Weight310.28 g/mol
Exact Mass310.10
IUPAC Name2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindole-4-carbonitrile
SMILESN#Cc1cccc2c1CN(C1CNNC(=O)C1C(F)(F)F)C2
InChIInChI=1S/C14H13F3N4O/c15-14(16,17)12-11(5-19-20-13(12)22)21-6-9-3-1-2-8(4-18)10(9)7-21/h1-3,11-12,19H,5-7H2,(H,20,22)
InChIKeyRTUZLVRTTDDFTM-UHFFFAOYSA-N
XLogP1.06
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10550105, Example 249
CID 154825926
US10550105, Example 250
CID 154825927
US10550105, Example 251
CID 154825928
2-[(1S)-2,2,2-trifluoro-1-(3-oxopyrazolidin-1-yl)ethyl]benzonitrile
CID 49820390
2-[2,2,2-Trifluoro-1-(3-oxopyrazolidin-1-yl)ethyl]benzonitrile
CID 75288560
5-[1-[[2-(difluoromethyl)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridin-5-yl]-3-oxo-6-propyldiazinane-4-carbonitrile
CID 138484482
3-[2,2,2-Trifluoro-1-(3-oxopyrazolidin-1-yl)ethyl]benzonitrile
CID 140179080
3-[(1S)-2,2,2-trifluoro-1-(3-oxopyrazolidin-1-yl)ethyl]benzonitrile
CID 140181892
N-cyclopropyl-N-[[2-(trifluoromethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 133557785
N-cyclopentyl-N-[[2-(trifluoromethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 133557834
6-benzyl-2,3a,4,5,7,7a-hexahydro-1H-pyrazolo[3,4-c]pyridin-3-one
CID 75217604
2-({4-[amino(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperazin-1-yl}methyl)benzonitrile
CID 134079968

Frequently Asked Questions

What is the IUPAC name of 2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindole-4-carbonitrile?
The IUPAC name of 2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindole-4-carbonitrile (CID 154825883) is 2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindole-4-carbonitrile.
What is the SMILES notation for 2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindole-4-carbonitrile?
The canonical SMILES for 2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindole-4-carbonitrile is N#Cc1cccc2c1CN(C1CNNC(=O)C1C(F)(F)F)C2.
What is the InChIKey of 2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindole-4-carbonitrile?
The InChIKey is RTUZLVRTTDDFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O/c15-14(16,17)12-11(5-19-20-13(12)22)21-6-9-3-1-2-8(4-18)10(9)7-21/h1-3,11-12,19H,5-7H2,(H,20,22).
What are the key properties of 2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindole-4-carbonitrile?
2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindole-4-carbonitrile has a molecular weight of 310.28 g/mol, XLogP of 1.06, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindole-4-carbonitrile is sourced from PubChem (CID 154825883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).