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

C17H15F3N2O4S — CID 18830026

IUPAC4-hydroxy-6-(3-methoxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCOc1cccc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2cccs2)c1
InChIInChI=1S/C17H15F3N2O4S/c1-26-10-5-2-4-9(8-10)13-12(14(23)11-6-3-7-27-11)16(25,17(18,19)20)22-15(24)21-13/h2-8,12-13,25H,1H3,(H2,21,22,24)
InChIKeyCLQXNCVFQGUGAQ-UHFFFAOYSA-N
MW400.38 g/mol
LogP2.86
Rot. Bonds4

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

4-hydroxy-6-(3-methoxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 18830026) has the molecular formula C17H15F3N2O4S and a molecular weight of 400.38 g/mol. Its IUPAC name is 4-hydroxy-6-(3-methoxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name4-hydroxy-6-(3-methoxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID18830026
Molecular FormulaC17H15F3N2O4S
Molecular Weight400.38 g/mol
Exact Mass400.07
IUPAC Name4-hydroxy-6-(3-methoxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCOc1cccc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2cccs2)c1
InChIInChI=1S/C17H15F3N2O4S/c1-26-10-5-2-4-9(8-10)13-12(14(23)11-6-3-7-27-11)16(25,17(18,19)20)22-15(24)21-13/h2-8,12-13,25H,1H3,(H2,21,22,24)
InChIKeyCLQXNCVFQGUGAQ-UHFFFAOYSA-N
XLogP2.86
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-(3-methoxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of 4-hydroxy-6-(3-methoxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 18830026) is 4-hydroxy-6-(3-methoxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 4-hydroxy-6-(3-methoxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for 4-hydroxy-6-(3-methoxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is COc1cccc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2cccs2)c1.
What is the InChIKey of 4-hydroxy-6-(3-methoxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is CLQXNCVFQGUGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O4S/c1-26-10-5-2-4-9(8-10)13-12(14(23)11-6-3-7-27-11)16(25,17(18,19)20)22-15(24)21-13/h2-8,12-13,25H,1H3,(H2,21,22,24).
What are the key properties of 4-hydroxy-6-(3-methoxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
4-hydroxy-6-(3-methoxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 400.38 g/mol, XLogP of 2.86, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-(3-methoxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 18830026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).