N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide

C23H20F3N3O2S — CID 46040895

IUPACN-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(N2CCCN(Cc3cccc(C(F)(F)F)c3)C2=O)cc1)c1cccs1
InChIInChI=1S/C23H20F3N3O2S/c24-23(25,26)17-5-1-4-16(14-17)15-28-11-3-12-29(22(28)31)19-9-7-18(8-10-19)27-21(30)20-6-2-13-32-20/h1-2,4-10,13-14H,3,11-12,15H2,(H,27,30)
InChIKeyYEFAAVOASJSVCH-UHFFFAOYSA-N
MW459.49 g/mol
LogP5.85
Rot. Bonds5

About N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide

N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide (PubChem CID 46040895) has the molecular formula C23H20F3N3O2S and a molecular weight of 459.49 g/mol. Its IUPAC name is N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide
PubChem CID46040895
Molecular FormulaC23H20F3N3O2S
Molecular Weight459.49 g/mol
Exact Mass459.12
IUPAC NameN-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(N2CCCN(Cc3cccc(C(F)(F)F)c3)C2=O)cc1)c1cccs1
InChIInChI=1S/C23H20F3N3O2S/c24-23(25,26)17-5-1-4-16(14-17)15-28-11-3-12-29(22(28)31)19-9-7-18(8-10-19)27-21(30)20-6-2-13-32-20/h1-2,4-10,13-14H,3,11-12,15H2,(H,27,30)
InChIKeyYEFAAVOASJSVCH-UHFFFAOYSA-N
XLogP5.85
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.49
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide (CID 46040895) is N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide is O=C(Nc1ccc(N2CCCN(Cc3cccc(C(F)(F)F)c3)C2=O)cc1)c1cccs1.
What is the InChIKey of N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide?
The InChIKey is YEFAAVOASJSVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O2S/c24-23(25,26)17-5-1-4-16(14-17)15-28-11-3-12-29(22(28)31)19-9-7-18(8-10-19)27-21(30)20-6-2-13-32-20/h1-2,4-10,13-14H,3,11-12,15H2,(H,27,30).
What are the key properties of N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide?
N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide has a molecular weight of 459.49 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 46040895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).