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

C33H27F3N2O4 — CID 90860174

IUPAC(2R,3S)-8-[(4-methoxyphenyl)methyl]-3-phenylmethoxy-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](OCc4ccccc4)[C@@]3(c3cccc(C(F)(F)F)c3)c3ccccc32)cc1
InChIInChI=1S/C33H27F3N2O4/c1-41-26-16-14-22(15-17-26)19-37-28-13-6-5-12-27(28)32(24-10-7-11-25(18-24)33(34,35)36)30(31(40)38(32)20-29(37)39)42-21-23-8-3-2-4-9-23/h2-18,30H,19-21H2,1H3/t30-,32-/m1/s1
InChIKeyMRGZMMRHCQDLLN-XLJNKUFUSA-N
MW572.58 g/mol
LogP5.93
Rot. Bonds7

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

(2R,3S)-8-[(4-methoxyphenyl)methyl]-3-phenylmethoxy-2-[3-(trifluoromethyl)phenyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione (PubChem CID 90860174) has the molecular formula C33H27F3N2O4 and a molecular weight of 572.58 g/mol. Its IUPAC name is (2R,3S)-8-[(4-methoxyphenyl)methyl]-3-phenylmethoxy-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)-8-[(4-methoxyphenyl)methyl]-3-phenylmethoxy-2-[3-(trifluoromethyl)phenyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione
PubChem CID90860174
Molecular FormulaC33H27F3N2O4
Molecular Weight572.58 g/mol
Exact Mass572.19
IUPAC Name(2R,3S)-8-[(4-methoxyphenyl)methyl]-3-phenylmethoxy-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](OCc4ccccc4)[C@@]3(c3cccc(C(F)(F)F)c3)c3ccccc32)cc1
InChIInChI=1S/C33H27F3N2O4/c1-41-26-16-14-22(15-17-26)19-37-28-13-6-5-12-27(28)32(24-10-7-11-25(18-24)33(34,35)36)30(31(40)38(32)20-29(37)39)42-21-23-8-3-2-4-9-23/h2-18,30H,19-21H2,1H3/t30-,32-/m1/s1
InChIKeyMRGZMMRHCQDLLN-XLJNKUFUSA-N
XLogP5.93
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.58
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-8-[(4-methoxyphenyl)methyl]-3-phenylmethoxy-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)-8-[(4-methoxyphenyl)methyl]-3-phenylmethoxy-2-[3-(trifluoromethyl)phenyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione (CID 90860174) is (2R,3S)-8-[(4-methoxyphenyl)methyl]-3-phenylmethoxy-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)-8-[(4-methoxyphenyl)methyl]-3-phenylmethoxy-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)-8-[(4-methoxyphenyl)methyl]-3-phenylmethoxy-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](OCc4ccccc4)[C@@]3(c3cccc(C(F)(F)F)c3)c3ccccc32)cc1.
What is the InChIKey of (2R,3S)-8-[(4-methoxyphenyl)methyl]-3-phenylmethoxy-2-[3-(trifluoromethyl)phenyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione?
The InChIKey is MRGZMMRHCQDLLN-XLJNKUFUSA-N. The full InChI is InChI=1S/C33H27F3N2O4/c1-41-26-16-14-22(15-17-26)19-37-28-13-6-5-12-27(28)32(24-10-7-11-25(18-24)33(34,35)36)30(31(40)38(32)20-29(37)39)42-21-23-8-3-2-4-9-23/h2-18,30H,19-21H2,1H3/t30-,32-/m1/s1.
What are the key properties of (2R,3S)-8-[(4-methoxyphenyl)methyl]-3-phenylmethoxy-2-[3-(trifluoromethyl)phenyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione?
(2R,3S)-8-[(4-methoxyphenyl)methyl]-3-phenylmethoxy-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 572.58 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-8-[(4-methoxyphenyl)methyl]-3-phenylmethoxy-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 90860174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).