(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

C32H27F3N4O4 — CID 69413289

IUPAC(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
SMILESCOc1ccc(CN2C(=O)CN3C(=O)[C@@H](Oc4nc(C)cc(C)n4)[C@]3(c3cccc(C(F)(F)F)c3)c3ccccc32)cc1
InChIInChI=1S/C32H27F3N4O4/c1-19-15-20(2)37-30(36-19)43-28-29(41)39-18-27(40)38(17-21-11-13-24(42-3)14-12-21)26-10-5-4-9-25(26)31(28,39)22-7-6-8-23(16-22)32(33,34)35/h4-16,28H,17-18H2,1-3H3/t28-,31+/m1/s1
InChIKeyRXBCDTDASNIOPR-MVSFAKPFSA-N
MW588.59 g/mol
LogP5.20
Rot. Bonds6

About (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

(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 (PubChem CID 69413289) has the molecular formula C32H27F3N4O4 and a molecular weight of 588.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID69413289
Molecular FormulaC32H27F3N4O4
Molecular Weight588.59 g/mol
Exact Mass588.20
IUPAC Name(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
SMILESCOc1ccc(CN2C(=O)CN3C(=O)[C@@H](Oc4nc(C)cc(C)n4)[C@]3(c3cccc(C(F)(F)F)c3)c3ccccc32)cc1
InChIInChI=1S/C32H27F3N4O4/c1-19-15-20(2)37-30(36-19)43-28-29(41)39-18-27(40)38(17-21-11-13-24(42-3)14-12-21)26-10-5-4-9-25(26)31(28,39)22-7-6-8-23(16-22)32(33,34)35/h4-16,28H,17-18H2,1-3H3/t28-,31+/m1/s1
InChIKeyRXBCDTDASNIOPR-MVSFAKPFSA-N
XLogP5.20
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.59
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(CN2C(=O)CN3C(=O)[C@@H](Oc4nc(C)cc(C)n4)[C@]3(c3cccc(C(F)(F)F)c3)c3ccccc32)cc1.
What is the InChIKey of (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?
The InChIKey is RXBCDTDASNIOPR-MVSFAKPFSA-N. The full InChI is InChI=1S/C32H27F3N4O4/c1-19-15-20(2)37-30(36-19)43-28-29(41)39-18-27(40)38(17-21-11-13-24(42-3)14-12-21)26-10-5-4-9-25(26)31(28,39)22-7-6-8-23(16-22)32(33,34)35/h4-16,28H,17-18H2,1-3H3/t28-,31+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 588.59 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 69413289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).