5-acetyl-6-[4-(difluoromethoxy)phenyl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one

C14H13F5N2O4 — CID 4048665

IUPAC5-acetyl-6-[4-(difluoromethoxy)phenyl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCC(=O)C1C(c2ccc(OC(F)F)cc2)NC(=O)NC1(O)C(F)(F)F
InChIInChI=1S/C14H13F5N2O4/c1-6(22)9-10(7-2-4-8(5-3-7)25-11(15)16)20-12(23)21-13(9,24)14(17,18)19/h2-5,9-11,24H,1H3,(H2,20,21,23)
InChIKeyRBFZONRYEOTPMK-UHFFFAOYSA-N
MW368.26 g/mol
LogP2.10
Rot. Bonds4

About 5-acetyl-6-[4-(difluoromethoxy)phenyl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one

5-acetyl-6-[4-(difluoromethoxy)phenyl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 4048665) has the molecular formula C14H13F5N2O4 and a molecular weight of 368.26 g/mol. Its IUPAC name is 5-acetyl-6-[4-(difluoromethoxy)phenyl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name5-acetyl-6-[4-(difluoromethoxy)phenyl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID4048665
Molecular FormulaC14H13F5N2O4
Molecular Weight368.26 g/mol
Exact Mass368.08
IUPAC Name5-acetyl-6-[4-(difluoromethoxy)phenyl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCC(=O)C1C(c2ccc(OC(F)F)cc2)NC(=O)NC1(O)C(F)(F)F
InChIInChI=1S/C14H13F5N2O4/c1-6(22)9-10(7-2-4-8(5-3-7)25-11(15)16)20-12(23)21-13(9,24)14(17,18)19/h2-5,9-11,24H,1H3,(H2,20,21,23)
InChIKeyRBFZONRYEOTPMK-UHFFFAOYSA-N
XLogP2.10
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.26
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(4R,5S,6S)-5-acetyl-6-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7067683
(4S,5S,6S)-5-acetyl-4-hydroxy-6-(4-methylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7117113
4-[(4R,5S,6R)-5-acetyl-6-hydroxy-2-oxo-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate
CID 6923246
(4S,5S,6S)-5-benzoyl-4-hydroxy-6-(4-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7112495
(4R,5R,6R)-4-hydroxy-6-(4-methoxyphenyl)-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7375774
4-hydroxy-6-(4-methoxyphenyl)-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 2918303
(4R,5R,6R)-4-hydroxy-6-(4-hydroxyphenyl)-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7407918
(4S,5R,6R)-6-(4-tert-butylphenyl)-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 40870944
4-hydroxy-5-(4-methoxybenzoyl)-6-(4-methylsulfanylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 162537975
(4R,5R,6S)-4-hydroxy-6-(4-methoxyphenyl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6551883
(4S,5R,6S)-5-acetyl-4-hydroxy-6-naphthalen-1-yl-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6554368
ethyl (4S,5S,6R)-6-(4-chlorophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 42227818

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-6-[4-(difluoromethoxy)phenyl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of 5-acetyl-6-[4-(difluoromethoxy)phenyl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 4048665) is 5-acetyl-6-[4-(difluoromethoxy)phenyl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 5-acetyl-6-[4-(difluoromethoxy)phenyl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for 5-acetyl-6-[4-(difluoromethoxy)phenyl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is CC(=O)C1C(c2ccc(OC(F)F)cc2)NC(=O)NC1(O)C(F)(F)F.
What is the InChIKey of 5-acetyl-6-[4-(difluoromethoxy)phenyl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is RBFZONRYEOTPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F5N2O4/c1-6(22)9-10(7-2-4-8(5-3-7)25-11(15)16)20-12(23)21-13(9,24)14(17,18)19/h2-5,9-11,24H,1H3,(H2,20,21,23).
What are the key properties of 5-acetyl-6-[4-(difluoromethoxy)phenyl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
5-acetyl-6-[4-(difluoromethoxy)phenyl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 368.26 g/mol, XLogP of 2.10, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-[4-(difluoromethoxy)phenyl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 4048665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).