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

C21H21F3N2O3 — CID 7951775

IUPAC(4S,5R,6S)-6-(4-ethylphenyl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCCc1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H21F3N2O3/c1-3-13-6-10-14(11-7-13)17-16(18(27)15-8-4-12(2)5-9-15)20(29,21(22,23)24)26-19(28)25-17/h4-11,16-17,29H,3H2,1-2H3,(H2,25,26,28)/t16-,17+,20-/m0/s1
InChIKeyCMQKVNGXBJDBNQ-QKLQHJQFSA-N
MW406.40 g/mol
LogP3.66
Rot. Bonds4

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

(4S,5R,6S)-6-(4-ethylphenyl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 7951775) has the molecular formula C21H21F3N2O3 and a molecular weight of 406.40 g/mol. Its IUPAC name is (4S,5R,6S)-6-(4-ethylphenyl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4S,5R,6S)-6-(4-ethylphenyl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID7951775
Molecular FormulaC21H21F3N2O3
Molecular Weight406.40 g/mol
Exact Mass406.15
IUPAC Name(4S,5R,6S)-6-(4-ethylphenyl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCCc1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H21F3N2O3/c1-3-13-6-10-14(11-7-13)17-16(18(27)15-8-4-12(2)5-9-15)20(29,21(22,23)24)26-19(28)25-17/h4-11,16-17,29H,3H2,1-2H3,(H2,25,26,28)/t16-,17+,20-/m0/s1
InChIKeyCMQKVNGXBJDBNQ-QKLQHJQFSA-N
XLogP3.66
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(4R,5R,6S)-6-(4-fluorophenyl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7117649
(4R,5R,6R)-6-(4-fluorophenyl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7117645
(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-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
(4R,5S,6R)-5-benzoyl-4-hydroxy-6-(4-methylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 98734131
(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,5S,6S)-5-acetyl-4-hydroxy-6-(4-methylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7117113
ethyl (4R,5R,6S)-4-hydroxy-6-(4-methylphenyl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 51677573
(4S,5S,6R)-5-benzoyl-4-hydroxy-6-phenyl-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6589710
4-hydroxy-5-(4-methylbenzoyl)-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 660497

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-6-(4-ethylphenyl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4S,5R,6S)-6-(4-ethylphenyl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 7951775) is (4S,5R,6S)-6-(4-ethylphenyl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4S,5R,6S)-6-(4-ethylphenyl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4S,5R,6S)-6-(4-ethylphenyl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is CCc1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (4S,5R,6S)-6-(4-ethylphenyl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is CMQKVNGXBJDBNQ-QKLQHJQFSA-N. The full InChI is InChI=1S/C21H21F3N2O3/c1-3-13-6-10-14(11-7-13)17-16(18(27)15-8-4-12(2)5-9-15)20(29,21(22,23)24)26-19(28)25-17/h4-11,16-17,29H,3H2,1-2H3,(H2,25,26,28)/t16-,17+,20-/m0/s1.
What are the key properties of (4S,5R,6S)-6-(4-ethylphenyl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
(4S,5R,6S)-6-(4-ethylphenyl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 406.40 g/mol, XLogP of 3.66, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-6-(4-ethylphenyl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 7951775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).