(4R,5R,6R)-4-hydroxy-6-(4-methylphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one

C17H15F3N2O3S — CID 35043792

IUPAC(4R,5R,6R)-4-hydroxy-6-(4-methylphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCc1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@@H]2C(=O)c2cccs2)cc1
InChIInChI=1S/C17H15F3N2O3S/c1-9-4-6-10(7-5-9)13-12(14(23)11-3-2-8-26-11)16(25,17(18,19)20)22-15(24)21-13/h2-8,12-13,25H,1H3,(H2,21,22,24)/t12-,13-,16+/m0/s1
InChIKeyDRDQTRIMAZCCRT-HEHGZKQESA-N
MW384.38 g/mol
LogP3.16
Rot. Bonds3

About (4R,5R,6R)-4-hydroxy-6-(4-methylphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one

(4R,5R,6R)-4-hydroxy-6-(4-methylphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 35043792) has the molecular formula C17H15F3N2O3S and a molecular weight of 384.38 g/mol. Its IUPAC name is (4R,5R,6R)-4-hydroxy-6-(4-methylphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4R,5R,6R)-4-hydroxy-6-(4-methylphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID35043792
Molecular FormulaC17H15F3N2O3S
Molecular Weight384.38 g/mol
Exact Mass384.08
IUPAC Name(4R,5R,6R)-4-hydroxy-6-(4-methylphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCc1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@@H]2C(=O)c2cccs2)cc1
InChIInChI=1S/C17H15F3N2O3S/c1-9-4-6-10(7-5-9)13-12(14(23)11-3-2-8-26-11)16(25,17(18,19)20)22-15(24)21-13/h2-8,12-13,25H,1H3,(H2,21,22,24)/t12-,13-,16+/m0/s1
InChIKeyDRDQTRIMAZCCRT-HEHGZKQESA-N
XLogP3.16
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(4R,5S,6R)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
CID 40807304
(4R,5S,6R)-6-(4-chlorophenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7126260
(4R,5R,6R)-6-(4-bromophenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51451119
(4S,5R,6S)-6-(3,4-dihydroxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 92521114
4-hydroxy-5-(thiophene-2-carbonyl)-6-thiophen-3-yl-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 5311519
(4R,5R,6S)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-6-(3,4,5-trimethoxyphenyl)-1,3-diazinan-2-one
CID 1415411
(4S,5S,6S)-4-hydroxy-6-pyridin-3-yl-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7214695
(4R,5R,6R)-6-(3,4-diethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 35340616
(4S,5S,6S)-6-(3,4-diethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51679640
6-(3,4-diethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 45148682
(4R,5R,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51709193
(4R,5S,6R)-5-benzoyl-4-hydroxy-6-(4-methylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 98734131

Frequently Asked Questions

What is the IUPAC name of (4R,5R,6R)-4-hydroxy-6-(4-methylphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4R,5R,6R)-4-hydroxy-6-(4-methylphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 35043792) is (4R,5R,6R)-4-hydroxy-6-(4-methylphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4R,5R,6R)-4-hydroxy-6-(4-methylphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4R,5R,6R)-4-hydroxy-6-(4-methylphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is Cc1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@@H]2C(=O)c2cccs2)cc1.
What is the InChIKey of (4R,5R,6R)-4-hydroxy-6-(4-methylphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is DRDQTRIMAZCCRT-HEHGZKQESA-N. The full InChI is InChI=1S/C17H15F3N2O3S/c1-9-4-6-10(7-5-9)13-12(14(23)11-3-2-8-26-11)16(25,17(18,19)20)22-15(24)21-13/h2-8,12-13,25H,1H3,(H2,21,22,24)/t12-,13-,16+/m0/s1.
What are the key properties of (4R,5R,6R)-4-hydroxy-6-(4-methylphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
(4R,5R,6R)-4-hydroxy-6-(4-methylphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 384.38 g/mol, XLogP of 3.16, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6R)-4-hydroxy-6-(4-methylphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 35043792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).