(4R,5R,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one

C20H17F3N2O6 — CID 51709189

IUPAC(4R,5R,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCOc1ccc(C(=O)[C@@H]2[C@H](c3ccc4c(c3)OCO4)NC(=O)N[C@]2(O)C(F)(F)F)cc1
InChIInChI=1S/C20H17F3N2O6/c1-29-12-5-2-10(3-6-12)17(26)15-16(11-4-7-13-14(8-11)31-9-30-13)24-18(27)25-19(15,28)20(21,22)23/h2-8,15-16,28H,9H2,1H3,(H2,24,25,27)/t15-,16-,19+/m0/s1
InChIKeyPRTCGQRTMLEBJQ-TXPKVOOTSA-N
MW438.36 g/mol
LogP2.53
Rot. Bonds4

About (4R,5R,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one

(4R,5R,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 51709189) has the molecular formula C20H17F3N2O6 and a molecular weight of 438.36 g/mol. Its IUPAC name is (4R,5R,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4R,5R,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID51709189
Molecular FormulaC20H17F3N2O6
Molecular Weight438.36 g/mol
Exact Mass438.10
IUPAC Name(4R,5R,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCOc1ccc(C(=O)[C@@H]2[C@H](c3ccc4c(c3)OCO4)NC(=O)N[C@]2(O)C(F)(F)F)cc1
InChIInChI=1S/C20H17F3N2O6/c1-29-12-5-2-10(3-6-12)17(26)15-16(11-4-7-13-14(8-11)31-9-30-13)24-18(27)25-19(15,28)20(21,22)23/h2-8,15-16,28H,9H2,1H3,(H2,24,25,27)/t15-,16-,19+/m0/s1
InChIKeyPRTCGQRTMLEBJQ-TXPKVOOTSA-N
XLogP2.53
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.36
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(4S,5R,6S)-6-(1,3-benzodioxol-5-yl)-5-benzoyl-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6548643
(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
(4S,5S,6S)-5-benzoyl-4-hydroxy-6-(4-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7112495
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
4-hydroxy-5-(4-methoxybenzoyl)-6-(4-methylsulfanylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 162537975
(4R,5R,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51709193

Frequently Asked Questions

What is the IUPAC name of (4R,5R,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4R,5R,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 51709189) is (4R,5R,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4R,5R,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4R,5R,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is COc1ccc(C(=O)[C@@H]2[C@H](c3ccc4c(c3)OCO4)NC(=O)N[C@]2(O)C(F)(F)F)cc1.
What is the InChIKey of (4R,5R,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is PRTCGQRTMLEBJQ-TXPKVOOTSA-N. The full InChI is InChI=1S/C20H17F3N2O6/c1-29-12-5-2-10(3-6-12)17(26)15-16(11-4-7-13-14(8-11)31-9-30-13)24-18(27)25-19(15,28)20(21,22)23/h2-8,15-16,28H,9H2,1H3,(H2,24,25,27)/t15-,16-,19+/m0/s1.
What are the key properties of (4R,5R,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
(4R,5R,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 438.36 g/mol, XLogP of 2.53, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 51709189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).