(2R,3S)-3-hydroxy-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

C26H21F3N2O4 — CID 91033810

IUPAC(2R,3S)-3-hydroxy-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](O)[C@@]3(c3cccc(C(F)(F)F)c3)c3ccccc32)cc1
InChIInChI=1S/C26H21F3N2O4/c1-35-19-11-9-16(10-12-19)14-30-21-8-3-2-7-20(21)25(23(33)24(34)31(25)15-22(30)32)17-5-4-6-18(13-17)26(27,28)29/h2-13,23,33H,14-15H2,1H3/t23-,25-/m1/s1
InChIKeyYTZTVUKTPWDMDX-ILBGXUMGSA-N
MW482.46 g/mol
LogP3.71
Rot. Bonds4

About (2R,3S)-3-hydroxy-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

(2R,3S)-3-hydroxy-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 91033810) has the molecular formula C26H21F3N2O4 and a molecular weight of 482.46 g/mol. Its IUPAC name is (2R,3S)-3-hydroxy-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(2R,3S)-3-hydroxy-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 CID91033810
Molecular FormulaC26H21F3N2O4
Molecular Weight482.46 g/mol
Exact Mass482.15
IUPAC Name(2R,3S)-3-hydroxy-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](O)[C@@]3(c3cccc(C(F)(F)F)c3)c3ccccc32)cc1
InChIInChI=1S/C26H21F3N2O4/c1-35-19-11-9-16(10-12-19)14-30-21-8-3-2-7-20(21)25(23(33)24(34)31(25)15-22(30)32)17-5-4-6-18(13-17)26(27,28)29/h2-13,23,33H,14-15H2,1H3/t23-,25-/m1/s1
InChIKeyYTZTVUKTPWDMDX-ILBGXUMGSA-N
XLogP3.71
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.46
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-hydroxy-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 (2R,3S)-3-hydroxy-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 91033810) is (2R,3S)-3-hydroxy-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 (2R,3S)-3-hydroxy-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 (2R,3S)-3-hydroxy-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](O)[C@@]3(c3cccc(C(F)(F)F)c3)c3ccccc32)cc1.
What is the InChIKey of (2R,3S)-3-hydroxy-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 YTZTVUKTPWDMDX-ILBGXUMGSA-N. The full InChI is InChI=1S/C26H21F3N2O4/c1-35-19-11-9-16(10-12-19)14-30-21-8-3-2-7-20(21)25(23(33)24(34)31(25)15-22(30)32)17-5-4-6-18(13-17)26(27,28)29/h2-13,23,33H,14-15H2,1H3/t23-,25-/m1/s1.
What are the key properties of (2R,3S)-3-hydroxy-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?
(2R,3S)-3-hydroxy-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 482.46 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-hydroxy-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 91033810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).