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

C18H17F3N2O5S — CID 4250410

IUPAC6-(3,4-dimethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCOc1ccc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2cccs2)cc1OC
InChIInChI=1S/C18H17F3N2O5S/c1-27-10-6-5-9(8-11(10)28-2)14-13(15(24)12-4-3-7-29-12)17(26,18(19,20)21)23-16(25)22-14/h3-8,13-14,26H,1-2H3,(H2,22,23,25)
InChIKeyPWOBWFHKKKSBMV-UHFFFAOYSA-N
MW430.40 g/mol
LogP2.87
Rot. Bonds5

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

6-(3,4-dimethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 4250410) has the molecular formula C18H17F3N2O5S and a molecular weight of 430.40 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name6-(3,4-dimethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID4250410
Molecular FormulaC18H17F3N2O5S
Molecular Weight430.40 g/mol
Exact Mass430.08
IUPAC Name6-(3,4-dimethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCOc1ccc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2cccs2)cc1OC
InChIInChI=1S/C18H17F3N2O5S/c1-27-10-6-5-9(8-11(10)28-2)14-13(15(24)12-4-3-7-29-12)17(26,18(19,20)21)23-16(25)22-14/h3-8,13-14,26H,1-2H3,(H2,22,23,25)
InChIKeyPWOBWFHKKKSBMV-UHFFFAOYSA-N
XLogP2.87
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.40
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of 6-(3,4-dimethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 4250410) is 6-(3,4-dimethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 6-(3,4-dimethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for 6-(3,4-dimethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is COc1ccc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2cccs2)cc1OC.
What is the InChIKey of 6-(3,4-dimethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is PWOBWFHKKKSBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O5S/c1-27-10-6-5-9(8-11(10)28-2)14-13(15(24)12-4-3-7-29-12)17(26,18(19,20)21)23-16(25)22-14/h3-8,13-14,26H,1-2H3,(H2,22,23,25).
What are the key properties of 6-(3,4-dimethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
6-(3,4-dimethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 430.40 g/mol, XLogP of 2.87, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 4250410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).