5-(4-piperazin-1-yl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)diazinan-3-one

C17H22F3N5O — CID 154825970

IUPAC5-(4-piperazin-1-yl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)diazinan-3-one
SMILESO=C1NNCC(N2Cc3cccc(N4CCNCC4)c3C2)C1C(F)(F)F
InChIInChI=1S/C17H22F3N5O/c18-17(19,20)15-14(8-22-23-16(15)26)25-9-11-2-1-3-13(12(11)10-25)24-6-4-21-5-7-24/h1-3,14-15,21-22H,4-10H2,(H,23,26)
InChIKeyIQBGWSJCNNCZFT-UHFFFAOYSA-N
MW369.39 g/mol
LogP0.59
Rot. Bonds2

About 5-(4-piperazin-1-yl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)diazinan-3-one

5-(4-piperazin-1-yl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)diazinan-3-one (PubChem CID 154825970) has the molecular formula C17H22F3N5O and a molecular weight of 369.39 g/mol. Its IUPAC name is 5-(4-piperazin-1-yl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)diazinan-3-one.

Molecular Properties

Compound Name5-(4-piperazin-1-yl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)diazinan-3-one
PubChem CID154825970
Molecular FormulaC17H22F3N5O
Molecular Weight369.39 g/mol
Exact Mass369.18
IUPAC Name5-(4-piperazin-1-yl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)diazinan-3-one
SMILESO=C1NNCC(N2Cc3cccc(N4CCNCC4)c3C2)C1C(F)(F)F
InChIInChI=1S/C17H22F3N5O/c18-17(19,20)15-14(8-22-23-16(15)26)25-9-11-2-1-3-13(12(11)10-25)24-6-4-21-5-7-24/h1-3,14-15,21-22H,4-10H2,(H,23,26)
InChIKeyIQBGWSJCNNCZFT-UHFFFAOYSA-N
XLogP0.59
TPSA59.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-(4-piperazin-1-yl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)diazinan-3-one with MolForge

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Related Compounds

7-(4-piperazin-1-ylphenyl)-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one
CID 78103923
7-(2-piperazin-1-ylphenyl)-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one
CID 78111391
7-[3-(4-cyclopropylpiperazin-1-yl)phenyl]-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one
CID 78111735
N-[2-[4-oxo-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c][1,5]naphthyridin-7-yl]phenyl]butanamide
CID 145453053
2-methyl-N-[2-[4-oxo-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c][1,5]naphthyridin-7-yl]phenyl]propanamide
CID 145453055
US10280164, Example 13
CID 145995887
US10550105, Example 205
CID 154825882
US10550105, Example 215
CID 154825892
US10550105, Example 253
CID 154825930
US10550105, Example 254
CID 154825931
US10550105, Example 281
CID 154825958
US10550105, Example 290
CID 154825965

Frequently Asked Questions

What is the IUPAC name of 5-(4-piperazin-1-yl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)diazinan-3-one?
The IUPAC name of 5-(4-piperazin-1-yl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)diazinan-3-one (CID 154825970) is 5-(4-piperazin-1-yl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)diazinan-3-one.
What is the SMILES notation for 5-(4-piperazin-1-yl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)diazinan-3-one?
The canonical SMILES for 5-(4-piperazin-1-yl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)diazinan-3-one is O=C1NNCC(N2Cc3cccc(N4CCNCC4)c3C2)C1C(F)(F)F.
What is the InChIKey of 5-(4-piperazin-1-yl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)diazinan-3-one?
The InChIKey is IQBGWSJCNNCZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5O/c18-17(19,20)15-14(8-22-23-16(15)26)25-9-11-2-1-3-13(12(11)10-25)24-6-4-21-5-7-24/h1-3,14-15,21-22H,4-10H2,(H,23,26).
What are the key properties of 5-(4-piperazin-1-yl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)diazinan-3-one?
5-(4-piperazin-1-yl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)diazinan-3-one has a molecular weight of 369.39 g/mol, XLogP of 0.59, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-piperazin-1-yl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)diazinan-3-one is sourced from PubChem (CID 154825970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).