(4S,5S,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-4-(4-methylphenyl)-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one

C20H17F3N2O5 — CID 35138686

IUPAC(4S,5S,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-4-(4-methylphenyl)-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one
SMILESCc1ccc([C@]2(O)NC(=O)N[C@H](c3ccc4c(c3)OCO4)[C@@H]2C(=O)C(F)(F)F)cc1
InChIInChI=1S/C20H17F3N2O5/c1-10-2-5-12(6-3-10)19(28)15(17(26)20(21,22)23)16(24-18(27)25-19)11-4-7-13-14(8-11)30-9-29-13/h2-8,15-16,28H,9H2,1H3,(H2,24,25,27)/t15-,16-,19-/m1/s1
InChIKeyPGXQFTHZEXPKDE-GPMSIDNRSA-N
MW422.36 g/mol
LogP2.67
Rot. Bonds3

About (4S,5S,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-4-(4-methylphenyl)-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one

(4S,5S,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-4-(4-methylphenyl)-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one (PubChem CID 35138686) has the molecular formula C20H17F3N2O5 and a molecular weight of 422.36 g/mol. Its IUPAC name is (4S,5S,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-4-(4-methylphenyl)-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4S,5S,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-4-(4-methylphenyl)-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one
PubChem CID35138686
Molecular FormulaC20H17F3N2O5
Molecular Weight422.36 g/mol
Exact Mass422.11
IUPAC Name(4S,5S,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-4-(4-methylphenyl)-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one
SMILESCc1ccc([C@]2(O)NC(=O)N[C@H](c3ccc4c(c3)OCO4)[C@@H]2C(=O)C(F)(F)F)cc1
InChIInChI=1S/C20H17F3N2O5/c1-10-2-5-12(6-3-10)19(28)15(17(26)20(21,22)23)16(24-18(27)25-19)11-4-7-13-14(8-11)30-9-29-13/h2-8,15-16,28H,9H2,1H3,(H2,24,25,27)/t15-,16-,19-/m1/s1
InChIKeyPGXQFTHZEXPKDE-GPMSIDNRSA-N
XLogP2.67
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (4R,5R,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7123477
ethyl (4S,5S,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 1042467
(4S,5R,6S)-6-(1,3-benzodioxol-5-yl)-5-benzoyl-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6548643
(4S,5R,6S)-6-(4-fluorophenyl)-4-hydroxy-4-phenyl-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one
CID 100843628
(4S,5S,6S)-6-(1,3-benzodioxol-5-yl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 35043796
(4R,5R,6S)-6-(1,3-benzodioxol-5-yl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51680473
(4R,5R,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51709189
(4R,5R,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51709193
ethyl 6-(1,3-benzodioxol-5-yl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 2921266
(4R,5R,6R)-6-(2-fluorophenyl)-4-hydroxy-4-phenyl-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one
CID 7745838
(4S,5S,6S)-5-acetyl-4-hydroxy-6-(4-methylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7117113
(4R,5S,6R)-5-benzoyl-4-hydroxy-6-(4-methylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 98734131

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-4-(4-methylphenyl)-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one?
The IUPAC name of (4S,5S,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-4-(4-methylphenyl)-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one (CID 35138686) is (4S,5S,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-4-(4-methylphenyl)-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4S,5S,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-4-(4-methylphenyl)-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one?
The canonical SMILES for (4S,5S,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-4-(4-methylphenyl)-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one is Cc1ccc([C@]2(O)NC(=O)N[C@H](c3ccc4c(c3)OCO4)[C@@H]2C(=O)C(F)(F)F)cc1.
What is the InChIKey of (4S,5S,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-4-(4-methylphenyl)-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one?
The InChIKey is PGXQFTHZEXPKDE-GPMSIDNRSA-N. The full InChI is InChI=1S/C20H17F3N2O5/c1-10-2-5-12(6-3-10)19(28)15(17(26)20(21,22)23)16(24-18(27)25-19)11-4-7-13-14(8-11)30-9-29-13/h2-8,15-16,28H,9H2,1H3,(H2,24,25,27)/t15-,16-,19-/m1/s1.
What are the key properties of (4S,5S,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-4-(4-methylphenyl)-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one?
(4S,5S,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-4-(4-methylphenyl)-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one has a molecular weight of 422.36 g/mol, XLogP of 2.67, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-4-(4-methylphenyl)-5-(2,2,2-trifluoroacetyl)-1,3-diazinan-2-one is sourced from PubChem (CID 35138686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).