5-(4-chlorobenzoyl)-6-(3-ethoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one

C20H18ClF3N2O4 — CID 18830009

IUPAC5-(4-chlorobenzoyl)-6-(3-ethoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCCOc1cccc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H18ClF3N2O4/c1-2-30-14-5-3-4-12(10-14)16-15(17(27)11-6-8-13(21)9-7-11)19(29,20(22,23)24)26-18(28)25-16/h3-10,15-16,29H,2H2,1H3,(H2,25,26,28)
InChIKeyUDYJMUMQDAGPPV-UHFFFAOYSA-N
MW442.82 g/mol
LogP3.84
Rot. Bonds5

About 5-(4-chlorobenzoyl)-6-(3-ethoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one

5-(4-chlorobenzoyl)-6-(3-ethoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 18830009) has the molecular formula C20H18ClF3N2O4 and a molecular weight of 442.82 g/mol. Its IUPAC name is 5-(4-chlorobenzoyl)-6-(3-ethoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name5-(4-chlorobenzoyl)-6-(3-ethoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID18830009
Molecular FormulaC20H18ClF3N2O4
Molecular Weight442.82 g/mol
Exact Mass442.09
IUPAC Name5-(4-chlorobenzoyl)-6-(3-ethoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCCOc1cccc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H18ClF3N2O4/c1-2-30-14-5-3-4-12(10-14)16-15(17(27)11-6-8-13(21)9-7-11)19(29,20(22,23)24)26-18(28)25-16/h3-10,15-16,29H,2H2,1H3,(H2,25,26,28)
InChIKeyUDYJMUMQDAGPPV-UHFFFAOYSA-N
XLogP3.84
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.82
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(4S,5R,6R)-5-(4-chlorobenzoyl)-6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 40625001
(4R,5R,6S)-5-(4-chlorobenzoyl)-4-hydroxy-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 98133160
(4S,5R,6R)-4-hydroxy-5-(4-methylbenzoyl)-6-(3-phenoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 27000008
(4S,5S,6R)-4-hydroxy-5-(4-methylbenzoyl)-6-(3-phenoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 27000010
(4R,5R,6S)-5-(4-chlorobenzoyl)-6-(3,4-dichlorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51447678
(4S,5S,6R)-5-(4-chlorobenzoyl)-4-hydroxy-6-(4-methylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 1334296
5-(4-chlorobenzoyl)-4-hydroxy-6-(4-methylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 2911526
(4S,5S,6S)-5-(4-chlorobenzoyl)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51400070
ethyl (4R,5S,6R)-6-(3-chlorophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7741584
ethyl 4-hydroxy-2-oxo-6-(3-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 45124239
ethyl (4S,5S,6R)-6-(4-chlorophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 42227818
ethyl (4S,5R,6S)-4-hydroxy-2-oxo-6-(3-phenoxyphenyl)-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 6551821

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorobenzoyl)-6-(3-ethoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of 5-(4-chlorobenzoyl)-6-(3-ethoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 18830009) is 5-(4-chlorobenzoyl)-6-(3-ethoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 5-(4-chlorobenzoyl)-6-(3-ethoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for 5-(4-chlorobenzoyl)-6-(3-ethoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is CCOc1cccc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 5-(4-chlorobenzoyl)-6-(3-ethoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is UDYJMUMQDAGPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N2O4/c1-2-30-14-5-3-4-12(10-14)16-15(17(27)11-6-8-13(21)9-7-11)19(29,20(22,23)24)26-18(28)25-16/h3-10,15-16,29H,2H2,1H3,(H2,25,26,28).
What are the key properties of 5-(4-chlorobenzoyl)-6-(3-ethoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
5-(4-chlorobenzoyl)-6-(3-ethoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 442.82 g/mol, XLogP of 3.84, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorobenzoyl)-6-(3-ethoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 18830009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).