(1R,8S,9S)-8-benzyl-11-[2-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C23H21F3N4O — CID 164698790

IUPAC(1R,8S,9S)-8-benzyl-11-[2-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1[C@@H](Cc1ccccc1)[C@H]1C[C@@H]2CN(c2ccnc(C(F)(F)F)n2)C1
InChIInChI=1S/C23H21F3N4O/c24-23(25,26)22-27-10-9-20(28-22)29-13-16-12-17(14-29)19(11-15-5-2-1-3-6-15)30-18(16)7-4-8-21(30)31/h1-10,16-17,19H,11-14H2/t16-,17+,19+/m1/s1
InChIKeyLYGAFRAKYKAALF-AOIWGVFYSA-N
MW426.44 g/mol
LogP4.06
Rot. Bonds3

About (1R,8S,9S)-8-benzyl-11-[2-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,8S,9S)-8-benzyl-11-[2-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 164698790) has the molecular formula C23H21F3N4O and a molecular weight of 426.44 g/mol. Its IUPAC name is (1R,8S,9S)-8-benzyl-11-[2-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,8S,9S)-8-benzyl-11-[2-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID164698790
Molecular FormulaC23H21F3N4O
Molecular Weight426.44 g/mol
Exact Mass426.17
IUPAC Name(1R,8S,9S)-8-benzyl-11-[2-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1[C@@H](Cc1ccccc1)[C@H]1C[C@@H]2CN(c2ccnc(C(F)(F)F)n2)C1
InChIInChI=1S/C23H21F3N4O/c24-23(25,26)22-27-10-9-20(28-22)29-13-16-12-17(14-29)19(11-15-5-2-1-3-6-15)30-18(16)7-4-8-21(30)31/h1-10,16-17,19H,11-14H2/t16-,17+,19+/m1/s1
InChIKeyLYGAFRAKYKAALF-AOIWGVFYSA-N
XLogP4.06
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,8S,9S)-8-benzyl-11-[2-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,8S,9S)-8-benzyl-11-[2-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,8S,9S)-8-benzyl-11-[2-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 164698790) is (1R,8S,9S)-8-benzyl-11-[2-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,8S,9S)-8-benzyl-11-[2-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,8S,9S)-8-benzyl-11-[2-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1cccc2n1[C@@H](Cc1ccccc1)[C@H]1C[C@@H]2CN(c2ccnc(C(F)(F)F)n2)C1.
What is the InChIKey of (1R,8S,9S)-8-benzyl-11-[2-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is LYGAFRAKYKAALF-AOIWGVFYSA-N. The full InChI is InChI=1S/C23H21F3N4O/c24-23(25,26)22-27-10-9-20(28-22)29-13-16-12-17(14-29)19(11-15-5-2-1-3-6-15)30-18(16)7-4-8-21(30)31/h1-10,16-17,19H,11-14H2/t16-,17+,19+/m1/s1.
What are the key properties of (1R,8S,9S)-8-benzyl-11-[2-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,8S,9S)-8-benzyl-11-[2-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 426.44 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,9S)-8-benzyl-11-[2-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 164698790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).