(4S,5S,6S)-5-(4-chlorobenzoyl)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one

C19H16ClF3N2O5 — CID 51400070

IUPAC(4S,5S,6S)-5-(4-chlorobenzoyl)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCOc1cc(C2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2ccc(Cl)cc2)ccc1O
InChIInChI=1S/C19H16ClF3N2O5/c1-30-13-8-10(4-7-12(13)26)15-14(16(27)9-2-5-11(20)6-3-9)18(29,19(21,22)23)25-17(28)24-15/h2-8,14-15,26,29H,1H3,(H2,24,25,28)/t14-,15?,18+/m1/s1
InChIKeyMJZCHUYGOTXWQZ-STGLDUPZSA-N
MW444.79 g/mol
LogP3.16
Rot. Bonds4

About (4S,5S,6S)-5-(4-chlorobenzoyl)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one

(4S,5S,6S)-5-(4-chlorobenzoyl)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 51400070) has the molecular formula C19H16ClF3N2O5 and a molecular weight of 444.79 g/mol. Its IUPAC name is (4S,5S,6S)-5-(4-chlorobenzoyl)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4S,5S,6S)-5-(4-chlorobenzoyl)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID51400070
Molecular FormulaC19H16ClF3N2O5
Molecular Weight444.79 g/mol
Exact Mass444.07
IUPAC Name(4S,5S,6S)-5-(4-chlorobenzoyl)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCOc1cc(C2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2ccc(Cl)cc2)ccc1O
InChIInChI=1S/C19H16ClF3N2O5/c1-30-13-8-10(4-7-12(13)26)15-14(16(27)9-2-5-11(20)6-3-9)18(29,19(21,22)23)25-17(28)24-15/h2-8,14-15,26,29H,1H3,(H2,24,25,28)/t14-,15?,18+/m1/s1
InChIKeyMJZCHUYGOTXWQZ-STGLDUPZSA-N
XLogP3.16
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.79
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(4S,5R,6R)-5-(4-chlorobenzoyl)-6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 40625001
(4R,5R,6S)-5-(4-chlorobenzoyl)-6-(3,4-dichlorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51447678
(4S,5S,6R)-5-(4-chlorobenzoyl)-4-hydroxy-6-(4-methylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 1334296
5-(4-chlorobenzoyl)-4-hydroxy-6-(4-methylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 2911526
(4S,5S,6S)-6-(4-tert-butylphenyl)-5-(4-chlorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51400258
(4S,5S,6S)-5-benzoyl-6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 40807300
(4R,5R,6R)-4-hydroxy-6-(4-hydroxyphenyl)-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7407918
5-(4-chlorobenzoyl)-6-(3-ethoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 18830009
(4R,5R,6S)-5-acetyl-6-(4-chlorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7013252
4-hydroxy-6-(4-methoxyphenyl)-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 2918303
(4R,5R,6R)-4-hydroxy-6-(4-methoxyphenyl)-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7375774
(4R,5R,6S)-5-(4-chlorobenzoyl)-4-hydroxy-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 98133160

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6S)-5-(4-chlorobenzoyl)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4S,5S,6S)-5-(4-chlorobenzoyl)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 51400070) is (4S,5S,6S)-5-(4-chlorobenzoyl)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4S,5S,6S)-5-(4-chlorobenzoyl)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4S,5S,6S)-5-(4-chlorobenzoyl)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is COc1cc(C2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2ccc(Cl)cc2)ccc1O.
What is the InChIKey of (4S,5S,6S)-5-(4-chlorobenzoyl)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is MJZCHUYGOTXWQZ-STGLDUPZSA-N. The full InChI is InChI=1S/C19H16ClF3N2O5/c1-30-13-8-10(4-7-12(13)26)15-14(16(27)9-2-5-11(20)6-3-9)18(29,19(21,22)23)25-17(28)24-15/h2-8,14-15,26,29H,1H3,(H2,24,25,28)/t14-,15?,18+/m1/s1.
What are the key properties of (4S,5S,6S)-5-(4-chlorobenzoyl)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
(4S,5S,6S)-5-(4-chlorobenzoyl)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 444.79 g/mol, XLogP of 3.16, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6S)-5-(4-chlorobenzoyl)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 51400070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).