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

C22H17F3N2O4S — CID 3714123

IUPAC4-hydroxy-6-(3-phenoxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1NC(c2cccc(Oc3ccccc3)c2)C(C(=O)c2cccs2)C(O)(C(F)(F)F)N1
InChIInChI=1S/C22H17F3N2O4S/c23-22(24,25)21(30)17(19(28)16-10-5-11-32-16)18(26-20(29)27-21)13-6-4-9-15(12-13)31-14-7-2-1-3-8-14/h1-12,17-18,30H,(H2,26,27,29)
InChIKeyDQISCTGGGKDBKN-UHFFFAOYSA-N
MW462.45 g/mol
LogP4.64
Rot. Bonds5

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

4-hydroxy-6-(3-phenoxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 3714123) has the molecular formula C22H17F3N2O4S and a molecular weight of 462.45 g/mol. Its IUPAC name is 4-hydroxy-6-(3-phenoxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name4-hydroxy-6-(3-phenoxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID3714123
Molecular FormulaC22H17F3N2O4S
Molecular Weight462.45 g/mol
Exact Mass462.09
IUPAC Name4-hydroxy-6-(3-phenoxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1NC(c2cccc(Oc3ccccc3)c2)C(C(=O)c2cccs2)C(O)(C(F)(F)F)N1
InChIInChI=1S/C22H17F3N2O4S/c23-22(24,25)21(30)17(19(28)16-10-5-11-32-16)18(26-20(29)27-21)13-6-4-9-15(12-13)31-14-7-2-1-3-8-14/h1-12,17-18,30H,(H2,26,27,29)
InChIKeyDQISCTGGGKDBKN-UHFFFAOYSA-N
XLogP4.64
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 54.64
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-phenoxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of 4-hydroxy-6-(3-phenoxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 3714123) is 4-hydroxy-6-(3-phenoxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 4-hydroxy-6-(3-phenoxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for 4-hydroxy-6-(3-phenoxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is O=C1NC(c2cccc(Oc3ccccc3)c2)C(C(=O)c2cccs2)C(O)(C(F)(F)F)N1.
What is the InChIKey of 4-hydroxy-6-(3-phenoxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is DQISCTGGGKDBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O4S/c23-22(24,25)21(30)17(19(28)16-10-5-11-32-16)18(26-20(29)27-21)13-6-4-9-15(12-13)31-14-7-2-1-3-8-14/h1-12,17-18,30H,(H2,26,27,29).
What are the key properties of 4-hydroxy-6-(3-phenoxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
4-hydroxy-6-(3-phenoxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 462.45 g/mol, XLogP of 4.64, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-(3-phenoxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 3714123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).