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

C19H17F3N2O5 — CID 7407918

IUPAC(4R,5R,6R)-4-hydroxy-6-(4-hydroxyphenyl)-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCOc1ccc(C(=O)[C@@H]2[C@H](c3ccc(O)cc3)NC(=O)N[C@]2(O)C(F)(F)F)cc1
InChIInChI=1S/C19H17F3N2O5/c1-29-13-8-4-11(5-9-13)16(26)14-15(10-2-6-12(25)7-3-10)23-17(27)24-18(14,28)19(20,21)22/h2-9,14-15,25,28H,1H3,(H2,23,24,27)/t14-,15-,18+/m0/s1
InChIKeyGXUUTOPJQGIEKX-RLFYNMQTSA-N
MW410.35 g/mol
LogP2.50
Rot. Bonds4

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

(4R,5R,6R)-4-hydroxy-6-(4-hydroxyphenyl)-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 7407918) has the molecular formula C19H17F3N2O5 and a molecular weight of 410.35 g/mol. Its IUPAC name is (4R,5R,6R)-4-hydroxy-6-(4-hydroxyphenyl)-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4R,5R,6R)-4-hydroxy-6-(4-hydroxyphenyl)-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID7407918
Molecular FormulaC19H17F3N2O5
Molecular Weight410.35 g/mol
Exact Mass410.11
IUPAC Name(4R,5R,6R)-4-hydroxy-6-(4-hydroxyphenyl)-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCOc1ccc(C(=O)[C@@H]2[C@H](c3ccc(O)cc3)NC(=O)N[C@]2(O)C(F)(F)F)cc1
InChIInChI=1S/C19H17F3N2O5/c1-29-13-8-4-11(5-9-13)16(26)14-15(10-2-6-12(25)7-3-10)23-17(27)24-18(14,28)19(20,21)22/h2-9,14-15,25,28H,1H3,(H2,23,24,27)/t14-,15-,18+/m0/s1
InChIKeyGXUUTOPJQGIEKX-RLFYNMQTSA-N
XLogP2.50
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(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
(4S,5R,6S)-4-hydroxy-6-(4-hydroxyphenyl)-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 35043782
(4S,5S,6R)-5-(4-fluorobenzoyl)-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7407618
4-hydroxy-5-(4-methoxybenzoyl)-6-(4-methylsulfanylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 162537975
(4S,5S,6R)-5-benzoyl-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 1042493
(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)-4-hydroxy-6-(4-methoxyphenyl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6551883
(4R,5R,6R)-4-hydroxy-5-(4-methoxybenzoyl)-6-(2-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51428276
(4R,5R,6R)-6-(4-fluorophenyl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7117645

Frequently Asked Questions

What is the IUPAC name of (4R,5R,6R)-4-hydroxy-6-(4-hydroxyphenyl)-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4R,5R,6R)-4-hydroxy-6-(4-hydroxyphenyl)-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 7407918) is (4R,5R,6R)-4-hydroxy-6-(4-hydroxyphenyl)-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4R,5R,6R)-4-hydroxy-6-(4-hydroxyphenyl)-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4R,5R,6R)-4-hydroxy-6-(4-hydroxyphenyl)-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is COc1ccc(C(=O)[C@@H]2[C@H](c3ccc(O)cc3)NC(=O)N[C@]2(O)C(F)(F)F)cc1.
What is the InChIKey of (4R,5R,6R)-4-hydroxy-6-(4-hydroxyphenyl)-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is GXUUTOPJQGIEKX-RLFYNMQTSA-N. The full InChI is InChI=1S/C19H17F3N2O5/c1-29-13-8-4-11(5-9-13)16(26)14-15(10-2-6-12(25)7-3-10)23-17(27)24-18(14,28)19(20,21)22/h2-9,14-15,25,28H,1H3,(H2,23,24,27)/t14-,15-,18+/m0/s1.
What are the key properties of (4R,5R,6R)-4-hydroxy-6-(4-hydroxyphenyl)-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
(4R,5R,6R)-4-hydroxy-6-(4-hydroxyphenyl)-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 410.35 g/mol, XLogP of 2.50, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6R)-4-hydroxy-6-(4-hydroxyphenyl)-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 7407918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).