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

C20H21F3N2O5S — CID 45148682

IUPAC6-(3,4-diethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCCOc1ccc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2cccs2)cc1OCC
InChIInChI=1S/C20H21F3N2O5S/c1-3-29-12-8-7-11(10-13(12)30-4-2)16-15(17(26)14-6-5-9-31-14)19(28,20(21,22)23)25-18(27)24-16/h5-10,15-16,28H,3-4H2,1-2H3,(H2,24,25,27)
InChIKeyMFPMFJUIMILCNQ-UHFFFAOYSA-N
MW458.46 g/mol
LogP3.65
Rot. Bonds7

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

6-(3,4-diethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 45148682) has the molecular formula C20H21F3N2O5S and a molecular weight of 458.46 g/mol. Its IUPAC name is 6-(3,4-diethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name6-(3,4-diethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID45148682
Molecular FormulaC20H21F3N2O5S
Molecular Weight458.46 g/mol
Exact Mass458.11
IUPAC Name6-(3,4-diethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCCOc1ccc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2cccs2)cc1OCC
InChIInChI=1S/C20H21F3N2O5S/c1-3-29-12-8-7-11(10-13(12)30-4-2)16-15(17(26)14-6-5-9-31-14)19(28,20(21,22)23)25-18(27)24-16/h5-10,15-16,28H,3-4H2,1-2H3,(H2,24,25,27)
InChIKeyMFPMFJUIMILCNQ-UHFFFAOYSA-N
XLogP3.65
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-diethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of 6-(3,4-diethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 45148682) is 6-(3,4-diethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 6-(3,4-diethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for 6-(3,4-diethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is CCOc1ccc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2cccs2)cc1OCC.
What is the InChIKey of 6-(3,4-diethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is MFPMFJUIMILCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O5S/c1-3-29-12-8-7-11(10-13(12)30-4-2)16-15(17(26)14-6-5-9-31-14)19(28,20(21,22)23)25-18(27)24-16/h5-10,15-16,28H,3-4H2,1-2H3,(H2,24,25,27).
What are the key properties of 6-(3,4-diethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
6-(3,4-diethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 458.46 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-diethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 45148682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).