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

C17H14F4N2O3S — CID 3472157

IUPAC4-(3-fluorophenyl)-6-hydroxy-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCN1C(=O)NC(c2cccc(F)c2)C(C(=O)c2cccs2)C1(O)C(F)(F)F
InChIInChI=1S/C17H14F4N2O3S/c1-23-15(25)22-13(9-4-2-5-10(18)8-9)12(16(23,26)17(19,20)21)14(24)11-6-3-7-27-11/h2-8,12-13,26H,1H3,(H,22,25)
InChIKeyRKDPVVPQUMMOQU-UHFFFAOYSA-N
MW402.37 g/mol
LogP3.33
Rot. Bonds3

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

4-(3-fluorophenyl)-6-hydroxy-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 3472157) has the molecular formula C17H14F4N2O3S and a molecular weight of 402.37 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-6-hydroxy-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name4-(3-fluorophenyl)-6-hydroxy-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID3472157
Molecular FormulaC17H14F4N2O3S
Molecular Weight402.37 g/mol
Exact Mass402.07
IUPAC Name4-(3-fluorophenyl)-6-hydroxy-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCN1C(=O)NC(c2cccc(F)c2)C(C(=O)c2cccs2)C1(O)C(F)(F)F
InChIInChI=1S/C17H14F4N2O3S/c1-23-15(25)22-13(9-4-2-5-10(18)8-9)12(16(23,26)17(19,20)21)14(24)11-6-3-7-27-11/h2-8,12-13,26H,1H3,(H,22,25)
InChIKeyRKDPVVPQUMMOQU-UHFFFAOYSA-N
XLogP3.33
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-6-hydroxy-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of 4-(3-fluorophenyl)-6-hydroxy-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one (CID 3472157) is 4-(3-fluorophenyl)-6-hydroxy-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 4-(3-fluorophenyl)-6-hydroxy-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for 4-(3-fluorophenyl)-6-hydroxy-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one is CN1C(=O)NC(c2cccc(F)c2)C(C(=O)c2cccs2)C1(O)C(F)(F)F.
What is the InChIKey of 4-(3-fluorophenyl)-6-hydroxy-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is RKDPVVPQUMMOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4N2O3S/c1-23-15(25)22-13(9-4-2-5-10(18)8-9)12(16(23,26)17(19,20)21)14(24)11-6-3-7-27-11/h2-8,12-13,26H,1H3,(H,22,25).
What are the key properties of 4-(3-fluorophenyl)-6-hydroxy-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one?
4-(3-fluorophenyl)-6-hydroxy-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 402.37 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-6-hydroxy-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 3472157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).