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

C18H17F3N2O4S — CID 2964729

IUPAC6-(3-ethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCCOc1cccc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2cccs2)c1
InChIInChI=1S/C18H17F3N2O4S/c1-2-27-11-6-3-5-10(9-11)14-13(15(24)12-7-4-8-28-12)17(26,18(19,20)21)23-16(25)22-14/h3-9,13-14,26H,2H2,1H3,(H2,22,23,25)
InChIKeyKDDJLVLQCHVUNJ-UHFFFAOYSA-N
MW414.41 g/mol
LogP3.25
Rot. Bonds5

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

6-(3-ethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 2964729) has the molecular formula C18H17F3N2O4S and a molecular weight of 414.41 g/mol. Its IUPAC name is 6-(3-ethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name6-(3-ethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID2964729
Molecular FormulaC18H17F3N2O4S
Molecular Weight414.41 g/mol
Exact Mass414.09
IUPAC Name6-(3-ethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCCOc1cccc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2cccs2)c1
InChIInChI=1S/C18H17F3N2O4S/c1-2-27-11-6-3-5-10(9-11)14-13(15(24)12-7-4-8-28-12)17(26,18(19,20)21)23-16(25)22-14/h3-9,13-14,26H,2H2,1H3,(H2,22,23,25)
InChIKeyKDDJLVLQCHVUNJ-UHFFFAOYSA-N
XLogP3.25
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3-ethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of 6-(3-ethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 2964729) is 6-(3-ethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 6-(3-ethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for 6-(3-ethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is CCOc1cccc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2cccs2)c1.
What is the InChIKey of 6-(3-ethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is KDDJLVLQCHVUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O4S/c1-2-27-11-6-3-5-10(9-11)14-13(15(24)12-7-4-8-28-12)17(26,18(19,20)21)23-16(25)22-14/h3-9,13-14,26H,2H2,1H3,(H2,22,23,25).
What are the key properties of 6-(3-ethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
6-(3-ethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 414.41 g/mol, XLogP of 3.25, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 2964729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).