4-phenyl-3-(1-phenylethyl)-6,6-bis(trifluoromethyl)-1H-1,3,5-triazin-2-one

C19H15F6N3O — CID 17344464

IUPAC4-phenyl-3-(1-phenylethyl)-6,6-bis(trifluoromethyl)-1H-1,3,5-triazin-2-one
SMILESCC(c1ccccc1)N1C(=O)NC(C(F)(F)F)(C(F)(F)F)N=C1c1ccccc1
InChIInChI=1S/C19H15F6N3O/c1-12(13-8-4-2-5-9-13)28-15(14-10-6-3-7-11-14)26-17(18(20,21)22,19(23,24)25)27-16(28)29/h2-12H,1H3,(H,27,29)
InChIKeyGOZJWJVZAQHTGR-UHFFFAOYSA-N
MW415.34 g/mol
LogP5.04
Rot. Bonds3

About 4-phenyl-3-(1-phenylethyl)-6,6-bis(trifluoromethyl)-1H-1,3,5-triazin-2-one

4-phenyl-3-(1-phenylethyl)-6,6-bis(trifluoromethyl)-1H-1,3,5-triazin-2-one (PubChem CID 17344464) has the molecular formula C19H15F6N3O and a molecular weight of 415.34 g/mol. Its IUPAC name is 4-phenyl-3-(1-phenylethyl)-6,6-bis(trifluoromethyl)-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4-phenyl-3-(1-phenylethyl)-6,6-bis(trifluoromethyl)-1H-1,3,5-triazin-2-one
PubChem CID17344464
Molecular FormulaC19H15F6N3O
Molecular Weight415.34 g/mol
Exact Mass415.11
IUPAC Name4-phenyl-3-(1-phenylethyl)-6,6-bis(trifluoromethyl)-1H-1,3,5-triazin-2-one
SMILESCC(c1ccccc1)N1C(=O)NC(C(F)(F)F)(C(F)(F)F)N=C1c1ccccc1
InChIInChI=1S/C19H15F6N3O/c1-12(13-8-4-2-5-9-13)28-15(14-10-6-3-7-11-14)26-17(18(20,21)22,19(23,24)25)27-16(28)29/h2-12H,1H3,(H,27,29)
InChIKeyGOZJWJVZAQHTGR-UHFFFAOYSA-N
XLogP5.04
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.34
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-N-[5-oxo-2-phenyl-1-(1-phenylethyl)-4-(trifluoromethyl)imidazol-4-yl]propanamide
CID 17344371
3-[(4-methoxyphenyl)methyl]-4-phenyl-6,6-bis(trifluoromethyl)-1H-1,3,5-triazin-2-one
CID 17344461
N-[2,5-dioxo-1-(1-phenylethyl)-4-(trifluoromethyl)imidazolidin-4-yl]-3-methylbutanamide
CID 4915963
N-[(4R)-2,5-dioxo-1-[(1S)-1-phenylethyl]-4-(trifluoromethyl)imidazolidin-4-yl]cyclopropanecarboxamide
CID 2304227
N-[(4R)-2,5-dioxo-1-[(1S)-1-phenylethyl]-4-(trifluoromethyl)imidazolidin-4-yl]-2-methoxybenzamide
CID 42578542
2-[(1S)-1-phenylethyl]isoindole-1,3-dione
CID 792943
2-(4-chlorophenyl)-1-[(1S)-1-phenylethyl]-4H-imidazol-5-one
CID 153197655
2-chloro-N-[5-oxo-2-phenyl-1-propan-2-yl-4-(trifluoromethyl)imidazol-4-yl]benzamide
CID 17344609
2-(1-phenylethyl)-4H-1,2,4-triazol-3-one
CID 137099420
(4S,5S)-5-methyl-2,4-diphenyl-3-[(1R)-1-phenylethyl]-4H-imidazole-5-carboxylic acid
CID 101203564
3-[(1R)-1-phenylethyl]-2-sulfanylideneimidazolidin-4-one
CID 7026092
3,7-bis[(1R)-1-phenylethyl]-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone
CID 134961753

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3-(1-phenylethyl)-6,6-bis(trifluoromethyl)-1H-1,3,5-triazin-2-one?
The IUPAC name of 4-phenyl-3-(1-phenylethyl)-6,6-bis(trifluoromethyl)-1H-1,3,5-triazin-2-one (CID 17344464) is 4-phenyl-3-(1-phenylethyl)-6,6-bis(trifluoromethyl)-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 4-phenyl-3-(1-phenylethyl)-6,6-bis(trifluoromethyl)-1H-1,3,5-triazin-2-one?
The canonical SMILES for 4-phenyl-3-(1-phenylethyl)-6,6-bis(trifluoromethyl)-1H-1,3,5-triazin-2-one is CC(c1ccccc1)N1C(=O)NC(C(F)(F)F)(C(F)(F)F)N=C1c1ccccc1.
What is the InChIKey of 4-phenyl-3-(1-phenylethyl)-6,6-bis(trifluoromethyl)-1H-1,3,5-triazin-2-one?
The InChIKey is GOZJWJVZAQHTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F6N3O/c1-12(13-8-4-2-5-9-13)28-15(14-10-6-3-7-11-14)26-17(18(20,21)22,19(23,24)25)27-16(28)29/h2-12H,1H3,(H,27,29).
What are the key properties of 4-phenyl-3-(1-phenylethyl)-6,6-bis(trifluoromethyl)-1H-1,3,5-triazin-2-one?
4-phenyl-3-(1-phenylethyl)-6,6-bis(trifluoromethyl)-1H-1,3,5-triazin-2-one has a molecular weight of 415.34 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-(1-phenylethyl)-6,6-bis(trifluoromethyl)-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 17344464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).