5-(4-chlorobenzoyl)-4-hydroxy-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one

C16H12ClF3N2O3S — CID 3146800

IUPAC5-(4-chlorobenzoyl)-4-hydroxy-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1NC(c2cccs2)C(C(=O)c2ccc(Cl)cc2)C(O)(C(F)(F)F)N1
InChIInChI=1S/C16H12ClF3N2O3S/c17-9-5-3-8(4-6-9)13(23)11-12(10-2-1-7-26-10)21-14(24)22-15(11,25)16(18,19)20/h1-7,11-12,25H,(H2,21,22,24)
InChIKeyFPEQHSJHBCNENB-UHFFFAOYSA-N
MW404.80 g/mol
LogP3.51
Rot. Bonds3

About 5-(4-chlorobenzoyl)-4-hydroxy-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one

5-(4-chlorobenzoyl)-4-hydroxy-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 3146800) has the molecular formula C16H12ClF3N2O3S and a molecular weight of 404.80 g/mol. Its IUPAC name is 5-(4-chlorobenzoyl)-4-hydroxy-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name5-(4-chlorobenzoyl)-4-hydroxy-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID3146800
Molecular FormulaC16H12ClF3N2O3S
Molecular Weight404.80 g/mol
Exact Mass404.02
IUPAC Name5-(4-chlorobenzoyl)-4-hydroxy-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1NC(c2cccs2)C(C(=O)c2ccc(Cl)cc2)C(O)(C(F)(F)F)N1
InChIInChI=1S/C16H12ClF3N2O3S/c17-9-5-3-8(4-6-9)13(23)11-12(10-2-1-7-26-10)21-14(24)22-15(11,25)16(18,19)20/h1-7,11-12,25H,(H2,21,22,24)
InChIKeyFPEQHSJHBCNENB-UHFFFAOYSA-N
XLogP3.51
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.80
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorobenzoyl)-4-hydroxy-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of 5-(4-chlorobenzoyl)-4-hydroxy-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 3146800) is 5-(4-chlorobenzoyl)-4-hydroxy-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 5-(4-chlorobenzoyl)-4-hydroxy-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for 5-(4-chlorobenzoyl)-4-hydroxy-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one is O=C1NC(c2cccs2)C(C(=O)c2ccc(Cl)cc2)C(O)(C(F)(F)F)N1.
What is the InChIKey of 5-(4-chlorobenzoyl)-4-hydroxy-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is FPEQHSJHBCNENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N2O3S/c17-9-5-3-8(4-6-9)13(23)11-12(10-2-1-7-26-10)21-14(24)22-15(11,25)16(18,19)20/h1-7,11-12,25H,(H2,21,22,24).
What are the key properties of 5-(4-chlorobenzoyl)-4-hydroxy-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one?
5-(4-chlorobenzoyl)-4-hydroxy-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 404.80 g/mol, XLogP of 3.51, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorobenzoyl)-4-hydroxy-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 3146800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).