(7Z)-3-(3-hydroxypropyl)-1,8-dimethyl-6-[(4-methylphenyl)methyl]-7-[3-(trifluoromethoxy)phenyl]-5,9-dihydro-1,3,6-triazonine-2,4-dione

C26H30F3N3O4 — CID 145017583

IUPAC(7Z)-3-(3-hydroxypropyl)-1,8-dimethyl-6-[(4-methylphenyl)methyl]-7-[3-(trifluoromethoxy)phenyl]-5,9-dihydro-1,3,6-triazonine-2,4-dione
SMILESC/C1=C(\c2cccc(OC(F)(F)F)c2)N(Cc2ccc(C)cc2)CC(=O)N(CCCO)C(=O)N(C)C1
InChIInChI=1S/C26H30F3N3O4/c1-18-8-10-20(11-9-18)16-31-17-23(34)32(12-5-13-33)25(35)30(3)15-19(2)24(31)21-6-4-7-22(14-21)36-26(27,28)29/h4,6-11,14,33H,5,12-13,15-17H2,1-3H3/b24-19-
InChIKeyPWBLNEBJYRAMFX-CLCOLTQESA-N
MW505.54 g/mol
LogP4.40
Rot. Bonds7

About (7Z)-3-(3-hydroxypropyl)-1,8-dimethyl-6-[(4-methylphenyl)methyl]-7-[3-(trifluoromethoxy)phenyl]-5,9-dihydro-1,3,6-triazonine-2,4-dione

(7Z)-3-(3-hydroxypropyl)-1,8-dimethyl-6-[(4-methylphenyl)methyl]-7-[3-(trifluoromethoxy)phenyl]-5,9-dihydro-1,3,6-triazonine-2,4-dione (PubChem CID 145017583) has the molecular formula C26H30F3N3O4 and a molecular weight of 505.54 g/mol. Its IUPAC name is (7Z)-3-(3-hydroxypropyl)-1,8-dimethyl-6-[(4-methylphenyl)methyl]-7-[3-(trifluoromethoxy)phenyl]-5,9-dihydro-1,3,6-triazonine-2,4-dione.

Molecular Properties

Compound Name(7Z)-3-(3-hydroxypropyl)-1,8-dimethyl-6-[(4-methylphenyl)methyl]-7-[3-(trifluoromethoxy)phenyl]-5,9-dihydro-1,3,6-triazonine-2,4-dione
PubChem CID145017583
Molecular FormulaC26H30F3N3O4
Molecular Weight505.54 g/mol
Exact Mass505.22
IUPAC Name(7Z)-3-(3-hydroxypropyl)-1,8-dimethyl-6-[(4-methylphenyl)methyl]-7-[3-(trifluoromethoxy)phenyl]-5,9-dihydro-1,3,6-triazonine-2,4-dione
SMILESC/C1=C(\c2cccc(OC(F)(F)F)c2)N(Cc2ccc(C)cc2)CC(=O)N(CCCO)C(=O)N(C)C1
InChIInChI=1S/C26H30F3N3O4/c1-18-8-10-20(11-9-18)16-31-17-23(34)32(12-5-13-33)25(35)30(3)15-19(2)24(31)21-6-4-7-22(14-21)36-26(27,28)29/h4,6-11,14,33H,5,12-13,15-17H2,1-3H3/b24-19-
InChIKeyPWBLNEBJYRAMFX-CLCOLTQESA-N
XLogP4.40
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.54
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (7Z)-3-(3-hydroxypropyl)-1,8-dimethyl-6-[(4-methylphenyl)methyl]-7-[3-(trifluoromethoxy)phenyl]-5,9-dihydro-1,3,6-triazonine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7Z)-3-(3-hydroxypropyl)-1,8-dimethyl-6-[(4-methylphenyl)methyl]-7-[3-(trifluoromethoxy)phenyl]-5,9-dihydro-1,3,6-triazonine-2,4-dione?
The IUPAC name of (7Z)-3-(3-hydroxypropyl)-1,8-dimethyl-6-[(4-methylphenyl)methyl]-7-[3-(trifluoromethoxy)phenyl]-5,9-dihydro-1,3,6-triazonine-2,4-dione (CID 145017583) is (7Z)-3-(3-hydroxypropyl)-1,8-dimethyl-6-[(4-methylphenyl)methyl]-7-[3-(trifluoromethoxy)phenyl]-5,9-dihydro-1,3,6-triazonine-2,4-dione.
What is the SMILES notation for (7Z)-3-(3-hydroxypropyl)-1,8-dimethyl-6-[(4-methylphenyl)methyl]-7-[3-(trifluoromethoxy)phenyl]-5,9-dihydro-1,3,6-triazonine-2,4-dione?
The canonical SMILES for (7Z)-3-(3-hydroxypropyl)-1,8-dimethyl-6-[(4-methylphenyl)methyl]-7-[3-(trifluoromethoxy)phenyl]-5,9-dihydro-1,3,6-triazonine-2,4-dione is C/C1=C(\c2cccc(OC(F)(F)F)c2)N(Cc2ccc(C)cc2)CC(=O)N(CCCO)C(=O)N(C)C1.
What is the InChIKey of (7Z)-3-(3-hydroxypropyl)-1,8-dimethyl-6-[(4-methylphenyl)methyl]-7-[3-(trifluoromethoxy)phenyl]-5,9-dihydro-1,3,6-triazonine-2,4-dione?
The InChIKey is PWBLNEBJYRAMFX-CLCOLTQESA-N. The full InChI is InChI=1S/C26H30F3N3O4/c1-18-8-10-20(11-9-18)16-31-17-23(34)32(12-5-13-33)25(35)30(3)15-19(2)24(31)21-6-4-7-22(14-21)36-26(27,28)29/h4,6-11,14,33H,5,12-13,15-17H2,1-3H3/b24-19-.
What are the key properties of (7Z)-3-(3-hydroxypropyl)-1,8-dimethyl-6-[(4-methylphenyl)methyl]-7-[3-(trifluoromethoxy)phenyl]-5,9-dihydro-1,3,6-triazonine-2,4-dione?
(7Z)-3-(3-hydroxypropyl)-1,8-dimethyl-6-[(4-methylphenyl)methyl]-7-[3-(trifluoromethoxy)phenyl]-5,9-dihydro-1,3,6-triazonine-2,4-dione has a molecular weight of 505.54 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-3-(3-hydroxypropyl)-1,8-dimethyl-6-[(4-methylphenyl)methyl]-7-[3-(trifluoromethoxy)phenyl]-5,9-dihydro-1,3,6-triazonine-2,4-dione is sourced from PubChem (CID 145017583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).