4-hydroxy-5-(4-methylbenzoyl)-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one

C17H15F3N2O3S — CID 660497

IUPAC4-hydroxy-5-(4-methylbenzoyl)-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCc1ccc(C(=O)C2C(c3cccs3)NC(=O)NC2(O)C(F)(F)F)cc1
InChIInChI=1S/C17H15F3N2O3S/c1-9-4-6-10(7-5-9)14(23)12-13(11-3-2-8-26-11)21-15(24)22-16(12,25)17(18,19)20/h2-8,12-13,25H,1H3,(H2,21,22,24)
InChIKeyUCMYEYOMPOHFNP-UHFFFAOYSA-N
MW384.38 g/mol
LogP3.16
Rot. Bonds3

About 4-hydroxy-5-(4-methylbenzoyl)-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one

4-hydroxy-5-(4-methylbenzoyl)-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 660497) has the molecular formula C17H15F3N2O3S and a molecular weight of 384.38 g/mol. Its IUPAC name is 4-hydroxy-5-(4-methylbenzoyl)-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name4-hydroxy-5-(4-methylbenzoyl)-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID660497
Molecular FormulaC17H15F3N2O3S
Molecular Weight384.38 g/mol
Exact Mass384.08
IUPAC Name4-hydroxy-5-(4-methylbenzoyl)-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCc1ccc(C(=O)C2C(c3cccs3)NC(=O)NC2(O)C(F)(F)F)cc1
InChIInChI=1S/C17H15F3N2O3S/c1-9-4-6-10(7-5-9)14(23)12-13(11-3-2-8-26-11)21-15(24)22-16(12,25)17(18,19)20/h2-8,12-13,25H,1H3,(H2,21,22,24)
InChIKeyUCMYEYOMPOHFNP-UHFFFAOYSA-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

(4S,5S,6R)-5-(4-chlorobenzoyl)-4-hydroxy-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6589708
(4R,5R,6S)-5-acetyl-4-hydroxy-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7125696
(4R,5R,6R)-4-hydroxy-6-(4-methylphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 35043792
ethyl (4R,5R,6R)-4-hydroxy-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7112549
(4R,5S,6R)-5-benzoyl-4-hydroxy-6-(4-methylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 98734131
(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,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,6S)-6-(4-ethylphenyl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7951775

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-(4-methylbenzoyl)-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of 4-hydroxy-5-(4-methylbenzoyl)-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 660497) is 4-hydroxy-5-(4-methylbenzoyl)-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 4-hydroxy-5-(4-methylbenzoyl)-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for 4-hydroxy-5-(4-methylbenzoyl)-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one is Cc1ccc(C(=O)C2C(c3cccs3)NC(=O)NC2(O)C(F)(F)F)cc1.
What is the InChIKey of 4-hydroxy-5-(4-methylbenzoyl)-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is UCMYEYOMPOHFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O3S/c1-9-4-6-10(7-5-9)14(23)12-13(11-3-2-8-26-11)21-15(24)22-16(12,25)17(18,19)20/h2-8,12-13,25H,1H3,(H2,21,22,24).
What are the key properties of 4-hydroxy-5-(4-methylbenzoyl)-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one?
4-hydroxy-5-(4-methylbenzoyl)-6-thiophen-2-yl-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 4-hydroxy-5-(4-methylbenzoyl)-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 660497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).