2-[[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione

C20H16F3N3O2 — CID 118008592

IUPAC2-[[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cc(C2=CCC(C(F)(F)F)CC2)ncn1
InChIInChI=1S/C20H16F3N3O2/c21-20(22,23)13-7-5-12(6-8-13)17-9-14(24-11-25-17)10-26-18(27)15-3-1-2-4-16(15)19(26)28/h1-5,9,11,13H,6-8,10H2
InChIKeyKBERDYKNXNNCNQ-UHFFFAOYSA-N
MW387.36 g/mol
LogP4.02
Rot. Bonds3

About 2-[[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione

2-[[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione (PubChem CID 118008592) has the molecular formula C20H16F3N3O2 and a molecular weight of 387.36 g/mol. Its IUPAC name is 2-[[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione
PubChem CID118008592
Molecular FormulaC20H16F3N3O2
Molecular Weight387.36 g/mol
Exact Mass387.12
IUPAC Name2-[[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cc(C2=CCC(C(F)(F)F)CC2)ncn1
InChIInChI=1S/C20H16F3N3O2/c21-20(22,23)13-7-5-12(6-8-13)17-9-14(24-11-25-17)10-26-18(27)15-3-1-2-4-16(15)19(26)28/h1-5,9,11,13H,6-8,10H2
InChIKeyKBERDYKNXNNCNQ-UHFFFAOYSA-N
XLogP4.02
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione (CID 118008592) is 2-[[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1cc(C2=CCC(C(F)(F)F)CC2)ncn1.
What is the InChIKey of 2-[[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione?
The InChIKey is KBERDYKNXNNCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O2/c21-20(22,23)13-7-5-12(6-8-13)17-9-14(24-11-25-17)10-26-18(27)15-3-1-2-4-16(15)19(26)28/h1-5,9,11,13H,6-8,10H2.
What are the key properties of 2-[[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione?
2-[[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione has a molecular weight of 387.36 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 118008592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).