(2R,3S)-3-(4,6-dimethylpyrimidin-2-yl)oxy-8-methyl-2-[3-(trifluoromethyl)phenyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione

C25H21F3N4O3 — CID 90917577

IUPAC(2R,3S)-3-(4,6-dimethylpyrimidin-2-yl)oxy-8-methyl-2-[3-(trifluoromethyl)phenyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione
SMILESCc1cc(C)nc(O[C@@H]2C(=O)N3CC(=O)N(C)c4ccccc4[C@]23c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C25H21F3N4O3/c1-14-11-15(2)30-23(29-14)35-21-22(34)32-13-20(33)31(3)19-10-5-4-9-18(19)24(21,32)16-7-6-8-17(12-16)25(26,27)28/h4-12,21H,13H2,1-3H3/t21-,24-/m1/s1
InChIKeyFNKCDLXHUDEVHV-ZJSXRUAMSA-N
MW482.46 g/mol
LogP3.62
Rot. Bonds3

About (2R,3S)-3-(4,6-dimethylpyrimidin-2-yl)oxy-8-methyl-2-[3-(trifluoromethyl)phenyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione

(2R,3S)-3-(4,6-dimethylpyrimidin-2-yl)oxy-8-methyl-2-[3-(trifluoromethyl)phenyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione (PubChem CID 90917577) has the molecular formula C25H21F3N4O3 and a molecular weight of 482.46 g/mol. Its IUPAC name is (2R,3S)-3-(4,6-dimethylpyrimidin-2-yl)oxy-8-methyl-2-[3-(trifluoromethyl)phenyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione.

Molecular Properties

Compound Name(2R,3S)-3-(4,6-dimethylpyrimidin-2-yl)oxy-8-methyl-2-[3-(trifluoromethyl)phenyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione
PubChem CID90917577
Molecular FormulaC25H21F3N4O3
Molecular Weight482.46 g/mol
Exact Mass482.16
IUPAC Name(2R,3S)-3-(4,6-dimethylpyrimidin-2-yl)oxy-8-methyl-2-[3-(trifluoromethyl)phenyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione
SMILESCc1cc(C)nc(O[C@@H]2C(=O)N3CC(=O)N(C)c4ccccc4[C@]23c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C25H21F3N4O3/c1-14-11-15(2)30-23(29-14)35-21-22(34)32-13-20(33)31(3)19-10-5-4-9-18(19)24(21,32)16-7-6-8-17(12-16)25(26,27)28/h4-12,21H,13H2,1-3H3/t21-,24-/m1/s1
InChIKeyFNKCDLXHUDEVHV-ZJSXRUAMSA-N
XLogP3.62
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.46
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S)-3-(4,6-dimethylpyrimidin-2-yl)oxy-8-[(4-methoxyphenyl)methyl]-2-[3-(trifluoromethyl)phenyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione
CID 69413289
3-(4,6-dimethylpyrimidin-2-yl)oxy-8-[(4-methoxyphenyl)methyl]-2-(3-methylphenyl)-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione
CID 69414815
(2S,3S)-2-(3-butylphenyl)-3-(4,6-dimethylpyrimidin-2-yl)oxy-8-[(4-methoxyphenyl)methyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione
CID 69415662
2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[1-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
CID 69416737
12-chloro-8-methyl-2-phenyl-3-pyrimidin-2-yloxy-5,8-diazatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-4,7-dione
CID 69418667
(2R,3S)-3-(4,6-dimethylpyrimidin-2-yl)oxy-8-[(4-methoxyphenyl)methyl]-2-pentyl-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione
CID 90837869
(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-2-oxo-5-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
CID 11376627
11-methoxy-8-methyl-2-phenyl-3-phenylmethoxy-5,8-diazatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-4,7-dione
CID 69413264
(2S,3S)-11-methoxy-8-methyl-2-phenyl-3-phenylmethoxy-5,8-diazatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-4,7-dione
CID 69413268
(2R,3S)-3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-phenyl-8-[(2,4,6-trifluorophenyl)methyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-one
CID 91588963
(2R,3S)-3-hydroxy-11-methoxy-8-methyl-2-phenyl-5,8-diazatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-4,7-dione
CID 91010704
3-hydroxy-1-methyl-3-[4-(trifluoromethyl)phenyl]indol-2-one
CID 44603962

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(4,6-dimethylpyrimidin-2-yl)oxy-8-methyl-2-[3-(trifluoromethyl)phenyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione?
The IUPAC name of (2R,3S)-3-(4,6-dimethylpyrimidin-2-yl)oxy-8-methyl-2-[3-(trifluoromethyl)phenyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione (CID 90917577) is (2R,3S)-3-(4,6-dimethylpyrimidin-2-yl)oxy-8-methyl-2-[3-(trifluoromethyl)phenyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione.
What is the SMILES notation for (2R,3S)-3-(4,6-dimethylpyrimidin-2-yl)oxy-8-methyl-2-[3-(trifluoromethyl)phenyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione?
The canonical SMILES for (2R,3S)-3-(4,6-dimethylpyrimidin-2-yl)oxy-8-methyl-2-[3-(trifluoromethyl)phenyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione is Cc1cc(C)nc(O[C@@H]2C(=O)N3CC(=O)N(C)c4ccccc4[C@]23c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of (2R,3S)-3-(4,6-dimethylpyrimidin-2-yl)oxy-8-methyl-2-[3-(trifluoromethyl)phenyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione?
The InChIKey is FNKCDLXHUDEVHV-ZJSXRUAMSA-N. The full InChI is InChI=1S/C25H21F3N4O3/c1-14-11-15(2)30-23(29-14)35-21-22(34)32-13-20(33)31(3)19-10-5-4-9-18(19)24(21,32)16-7-6-8-17(12-16)25(26,27)28/h4-12,21H,13H2,1-3H3/t21-,24-/m1/s1.
What are the key properties of (2R,3S)-3-(4,6-dimethylpyrimidin-2-yl)oxy-8-methyl-2-[3-(trifluoromethyl)phenyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione?
(2R,3S)-3-(4,6-dimethylpyrimidin-2-yl)oxy-8-methyl-2-[3-(trifluoromethyl)phenyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione has a molecular weight of 482.46 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(4,6-dimethylpyrimidin-2-yl)oxy-8-methyl-2-[3-(trifluoromethyl)phenyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione is sourced from PubChem (CID 90917577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).