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

C23H20F3N3O2S — CID 46040795

IUPACN-[4-[2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(N2CCCN(Cc3ccc(C(F)(F)F)cc3)C2=O)cc1)c1cccs1
InChIInChI=1S/C23H20F3N3O2S/c24-23(25,26)17-6-4-16(5-7-17)15-28-12-2-13-29(22(28)31)19-10-8-18(9-11-19)27-21(30)20-3-1-14-32-20/h1,3-11,14H,2,12-13,15H2,(H,27,30)
InChIKeyHOZKEODDHRODCQ-UHFFFAOYSA-N
MW459.49 g/mol
LogP5.85
Rot. Bonds5

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

N-[4-[2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide (PubChem CID 46040795) has the molecular formula C23H20F3N3O2S and a molecular weight of 459.49 g/mol. Its IUPAC name is N-[4-[2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide
PubChem CID46040795
Molecular FormulaC23H20F3N3O2S
Molecular Weight459.49 g/mol
Exact Mass459.12
IUPAC NameN-[4-[2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(N2CCCN(Cc3ccc(C(F)(F)F)cc3)C2=O)cc1)c1cccs1
InChIInChI=1S/C23H20F3N3O2S/c24-23(25,26)17-6-4-16(5-7-17)15-28-12-2-13-29(22(28)31)19-10-8-18(9-11-19)27-21(30)20-3-1-14-32-20/h1,3-11,14H,2,12-13,15H2,(H,27,30)
InChIKeyHOZKEODDHRODCQ-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide (CID 46040795) is N-[4-[2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide is O=C(Nc1ccc(N2CCCN(Cc3ccc(C(F)(F)F)cc3)C2=O)cc1)c1cccs1.
What is the InChIKey of N-[4-[2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide?
The InChIKey is HOZKEODDHRODCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O2S/c24-23(25,26)17-6-4-16(5-7-17)15-28-12-2-13-29(22(28)31)19-10-8-18(9-11-19)27-21(30)20-3-1-14-32-20/h1,3-11,14H,2,12-13,15H2,(H,27,30).
What are the key properties of N-[4-[2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide?
N-[4-[2-oxo-3-[[4-(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-[[4-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 46040795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).