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

C19H17F3N2O4 — CID 35043782

IUPAC(4S,5R,6S)-4-hydroxy-6-(4-hydroxyphenyl)-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(O)cc3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1
InChIInChI=1S/C19H17F3N2O4/c1-10-2-4-12(5-3-10)16(26)14-15(11-6-8-13(25)9-7-11)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
InChIKeyVCHULGRMZLQLLR-DAYGRLMNSA-N
MW394.35 g/mol
LogP2.80
Rot. Bonds3

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

(4S,5R,6S)-4-hydroxy-6-(4-hydroxyphenyl)-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 35043782) has the molecular formula C19H17F3N2O4 and a molecular weight of 394.35 g/mol. Its IUPAC name is (4S,5R,6S)-4-hydroxy-6-(4-hydroxyphenyl)-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4S,5R,6S)-4-hydroxy-6-(4-hydroxyphenyl)-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID35043782
Molecular FormulaC19H17F3N2O4
Molecular Weight394.35 g/mol
Exact Mass394.11
IUPAC Name(4S,5R,6S)-4-hydroxy-6-(4-hydroxyphenyl)-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(O)cc3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1
InChIInChI=1S/C19H17F3N2O4/c1-10-2-4-12(5-3-10)16(26)14-15(11-6-8-13(25)9-7-11)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
InChIKeyVCHULGRMZLQLLR-DAYGRLMNSA-N
XLogP2.80
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-4-hydroxy-6-(4-hydroxyphenyl)-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4S,5R,6S)-4-hydroxy-6-(4-hydroxyphenyl)-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 35043782) is (4S,5R,6S)-4-hydroxy-6-(4-hydroxyphenyl)-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4S,5R,6S)-4-hydroxy-6-(4-hydroxyphenyl)-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4S,5R,6S)-4-hydroxy-6-(4-hydroxyphenyl)-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is Cc1ccc(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 (4S,5R,6S)-4-hydroxy-6-(4-hydroxyphenyl)-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is VCHULGRMZLQLLR-DAYGRLMNSA-N. The full InChI is InChI=1S/C19H17F3N2O4/c1-10-2-4-12(5-3-10)16(26)14-15(11-6-8-13(25)9-7-11)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 (4S,5R,6S)-4-hydroxy-6-(4-hydroxyphenyl)-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
(4S,5R,6S)-4-hydroxy-6-(4-hydroxyphenyl)-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 394.35 g/mol, XLogP of 2.80, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-4-hydroxy-6-(4-hydroxyphenyl)-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 35043782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).