5-[4-(1-pyridin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one

C20H21F3N4O2 — CID 154825929

IUPAC5-[4-(1-pyridin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
SMILESCC(Oc1cccc2c1CN(C1CNNC(=O)C1C(F)(F)F)C2)c1ccncc1
InChIInChI=1S/C20H21F3N4O2/c1-12(13-5-7-24-8-6-13)29-17-4-2-3-14-10-27(11-15(14)17)16-9-25-26-19(28)18(16)20(21,22)23/h2-8,12,16,18,25H,9-11H2,1H3,(H,26,28)
InChIKeyMPTHTQRWLVCMKE-UHFFFAOYSA-N
MW406.41 g/mol
LogP2.72
Rot. Bonds4

About 5-[4-(1-pyridin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one

5-[4-(1-pyridin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one (PubChem CID 154825929) has the molecular formula C20H21F3N4O2 and a molecular weight of 406.41 g/mol. Its IUPAC name is 5-[4-(1-pyridin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one.

Molecular Properties

Compound Name5-[4-(1-pyridin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
PubChem CID154825929
Molecular FormulaC20H21F3N4O2
Molecular Weight406.41 g/mol
Exact Mass406.16
IUPAC Name5-[4-(1-pyridin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
SMILESCC(Oc1cccc2c1CN(C1CNNC(=O)C1C(F)(F)F)C2)c1ccncc1
InChIInChI=1S/C20H21F3N4O2/c1-12(13-5-7-24-8-6-13)29-17-4-2-3-14-10-27(11-15(14)17)16-9-25-26-19(28)18(16)20(21,22)23/h2-8,12,16,18,25H,9-11H2,1H3,(H,26,28)
InChIKeyMPTHTQRWLVCMKE-UHFFFAOYSA-N
XLogP2.72
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-pyridin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The IUPAC name of 5-[4-(1-pyridin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one (CID 154825929) is 5-[4-(1-pyridin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one.
What is the SMILES notation for 5-[4-(1-pyridin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The canonical SMILES for 5-[4-(1-pyridin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one is CC(Oc1cccc2c1CN(C1CNNC(=O)C1C(F)(F)F)C2)c1ccncc1.
What is the InChIKey of 5-[4-(1-pyridin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The InChIKey is MPTHTQRWLVCMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O2/c1-12(13-5-7-24-8-6-13)29-17-4-2-3-14-10-27(11-15(14)17)16-9-25-26-19(28)18(16)20(21,22)23/h2-8,12,16,18,25H,9-11H2,1H3,(H,26,28).
What are the key properties of 5-[4-(1-pyridin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
5-[4-(1-pyridin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one has a molecular weight of 406.41 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-pyridin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one is sourced from PubChem (CID 154825929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).