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

C21H20ClF3N2O5 — CID 124769767

IUPAC(4S,5S,6R)-5-acetyl-6-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCOc1cc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(C)=O)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C21H20ClF3N2O5/c1-11(28)17-18(26-19(29)27-20(17,30)21(23,24)25)13-5-8-15(16(9-13)31-2)32-10-12-3-6-14(22)7-4-12/h3-9,17-18,30H,10H2,1-2H3,(H2,26,27,29)/t17-,18-,20-/m0/s1
InChIKeyBRNRVIBSNAYTLG-BJLQDIEVSA-N
MW472.85 g/mol
LogP3.74
Rot. Bonds6

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

(4S,5S,6R)-5-acetyl-6-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 124769767) has the molecular formula C21H20ClF3N2O5 and a molecular weight of 472.85 g/mol. Its IUPAC name is (4S,5S,6R)-5-acetyl-6-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4S,5S,6R)-5-acetyl-6-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID124769767
Molecular FormulaC21H20ClF3N2O5
Molecular Weight472.85 g/mol
Exact Mass472.10
IUPAC Name(4S,5S,6R)-5-acetyl-6-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCOc1cc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(C)=O)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C21H20ClF3N2O5/c1-11(28)17-18(26-19(29)27-20(17,30)21(23,24)25)13-5-8-15(16(9-13)31-2)32-10-12-3-6-14(22)7-4-12/h3-9,17-18,30H,10H2,1-2H3,(H2,26,27,29)/t17-,18-,20-/m0/s1
InChIKeyBRNRVIBSNAYTLG-BJLQDIEVSA-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

ethyl (4R,5R,6R)-6-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 97038298
5-acetyl-6-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 4983065
(4R,5R,6S)-5-acetyl-6-(4-chlorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7013252
ethyl 6-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 4089328
(4S,5S,6S)-5-(4-chlorobenzoyl)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51400070
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,5R,6R)-5-(4-chlorobenzoyl)-6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 40625001
ethyl (4S,5S,6R)-6-(4-chlorophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 42227818
(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
methyl 4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4102498

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R)-5-acetyl-6-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4S,5S,6R)-5-acetyl-6-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 124769767) is (4S,5S,6R)-5-acetyl-6-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4S,5S,6R)-5-acetyl-6-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4S,5S,6R)-5-acetyl-6-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is COc1cc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(C)=O)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of (4S,5S,6R)-5-acetyl-6-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is BRNRVIBSNAYTLG-BJLQDIEVSA-N. The full InChI is InChI=1S/C21H20ClF3N2O5/c1-11(28)17-18(26-19(29)27-20(17,30)21(23,24)25)13-5-8-15(16(9-13)31-2)32-10-12-3-6-14(22)7-4-12/h3-9,17-18,30H,10H2,1-2H3,(H2,26,27,29)/t17-,18-,20-/m0/s1.
What are the key properties of (4S,5S,6R)-5-acetyl-6-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
(4S,5S,6R)-5-acetyl-6-[4-[(4-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 (4S,5S,6R)-5-acetyl-6-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 124769767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).