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

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Related Compounds

N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide
CID 46040895
N-[4-[3-[(3-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide
CID 71955366
N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 42849086
N-[4-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 42849047
N-[4-[3-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 46040906
2,6-difluoro-N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide
CID 46069543
4-(3-benzyl-2-oxo-1,3-diazinan-1-yl)-N-phenylbenzamide
CID 50754409
N-[4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 9453685
N-[3-[3-[(2-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide
CID 46040968
N-[6-[3-[(4-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]-3-pyridinyl]thiophene-2-carboxamide
CID 53187583
4-chloro-N-[4-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide
CID 42849031
N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide
CID 46069805

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).