5-acetyl-6-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one

C21H20ClF3N2O5 — CID 4983065

IUPAC5-acetyl-6-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCOc1cc(C2NC(=O)NC(O)(C(F)(F)F)C2C(C)=O)ccc1OCc1ccccc1Cl
InChIInChI=1S/C21H20ClF3N2O5/c1-11(28)17-18(26-19(29)27-20(17,30)21(23,24)25)12-7-8-15(16(9-12)31-2)32-10-13-5-3-4-6-14(13)22/h3-9,17-18,30H,10H2,1-2H3,(H2,26,27,29)
InChIKeyQVMGRWGMCXRVJN-UHFFFAOYSA-N
MW472.85 g/mol
LogP3.74
Rot. Bonds6

About 5-acetyl-6-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one

5-acetyl-6-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 4983065) has the molecular formula C21H20ClF3N2O5 and a molecular weight of 472.85 g/mol. Its IUPAC name is 5-acetyl-6-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name5-acetyl-6-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID4983065
Molecular FormulaC21H20ClF3N2O5
Molecular Weight472.85 g/mol
Exact Mass472.10
IUPAC Name5-acetyl-6-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCOc1cc(C2NC(=O)NC(O)(C(F)(F)F)C2C(C)=O)ccc1OCc1ccccc1Cl
InChIInChI=1S/C21H20ClF3N2O5/c1-11(28)17-18(26-19(29)27-20(17,30)21(23,24)25)12-7-8-15(16(9-12)31-2)32-10-13-5-3-4-6-14(13)22/h3-9,17-18,30H,10H2,1-2H3,(H2,26,27,29)
InChIKeyQVMGRWGMCXRVJN-UHFFFAOYSA-N
XLogP3.74
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.85
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(4S,5S,6R)-5-acetyl-6-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 124769767
ethyl (4R,5R,6R)-6-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 97038298
(4R,5R,6S)-5-acetyl-6-(4-chlorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7013252
ethyl (4S,5R,6R)-6-(3,4-dimethoxyphenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 42227822
(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
(4R)-5-(4-chlorobenzoyl)-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 26860646
6-(3,4-diethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 45148682
(4R,5R,6R)-6-(3,4-diethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 35340616
ethyl (4R,5S,6R)-6-(3,4-dichlorophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7721868
(4S,5S,6S)-5-benzoyl-6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 40807300
ethyl 6-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 4089328

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-6-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of 5-acetyl-6-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 4983065) is 5-acetyl-6-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 5-acetyl-6-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for 5-acetyl-6-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is COc1cc(C2NC(=O)NC(O)(C(F)(F)F)C2C(C)=O)ccc1OCc1ccccc1Cl.
What is the InChIKey of 5-acetyl-6-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is QVMGRWGMCXRVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N2O5/c1-11(28)17-18(26-19(29)27-20(17,30)21(23,24)25)12-7-8-15(16(9-12)31-2)32-10-13-5-3-4-6-14(13)22/h3-9,17-18,30H,10H2,1-2H3,(H2,26,27,29).
What are the key properties of 5-acetyl-6-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
5-acetyl-6-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 472.85 g/mol, XLogP of 3.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 4983065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).