N-tert-butyl-2-[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]acetamide

C22H20ClF3N4O2 — CID 136964696

IUPACN-tert-butyl-2-[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]acetamide
SMILESCC(C)(C)NC(=O)Cc1ccc(Cl)c(-c2nc(-c3ccc(C(F)(F)F)cc3)nc(=O)[nH]2)c1
InChIInChI=1S/C22H20ClF3N4O2/c1-21(2,3)30-17(31)11-12-4-9-16(23)15(10-12)19-27-18(28-20(32)29-19)13-5-7-14(8-6-13)22(24,25)26/h4-10H,11H2,1-3H3,(H,30,31)(H,27,28,29,32)
InChIKeyADMQKOBLCLJSDI-UHFFFAOYSA-N
MW464.88 g/mol
LogP4.63
Rot. Bonds4

About N-tert-butyl-2-[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]acetamide

N-tert-butyl-2-[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]acetamide (PubChem CID 136964696) has the molecular formula C22H20ClF3N4O2 and a molecular weight of 464.88 g/mol. Its IUPAC name is N-tert-butyl-2-[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]acetamide
PubChem CID136964696
Molecular FormulaC22H20ClF3N4O2
Molecular Weight464.88 g/mol
Exact Mass464.12
IUPAC NameN-tert-butyl-2-[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]acetamide
SMILESCC(C)(C)NC(=O)Cc1ccc(Cl)c(-c2nc(-c3ccc(C(F)(F)F)cc3)nc(=O)[nH]2)c1
InChIInChI=1S/C22H20ClF3N4O2/c1-21(2,3)30-17(31)11-12-4-9-16(23)15(10-12)19-27-18(28-20(32)29-19)13-5-7-14(8-6-13)22(24,25)26/h4-10H,11H2,1-3H3,(H,30,31)(H,27,28,29,32)
InChIKeyADMQKOBLCLJSDI-UHFFFAOYSA-N
XLogP4.63
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.88
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[[amino-(4-methylphenyl)methylidene]amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-chlorobenzamide
CID 587093
4-Chloro-N-[2,2,2-trifluoro-1-[(4-methyl-benzimidoyl)-amino]-1-trifluoromethyl-ethyl]-benzamide
CID 9603097
N-[[4-chloro-3-[4-(3-fluoro-4-methylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3-difluoro-2,2-dimethylbutanamide
CID 136964671
6-(2-chloro-5-methylphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
CID 136964678
6-(5-acetyl-2-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
CID 136964685
6-[5-(aminomethyl)-2-chlorophenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
CID 136964689
N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-N-methylacetamide
CID 136964690
2-[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]acetic acid
CID 136964692
2-[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]-N-methylacetamide
CID 136964693
2-[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]-N,N-dimethylacetamide
CID 136964695
N-[[4-chloro-3-[4-[4-(2-methylpropyl)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-N,2,2-trimethylpropanamide
CID 136964718
N-[[4-chloro-3-[4-[4-(2-cyclohexylethynyl)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-N,2,2-trimethylpropanamide
CID 136964722

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]acetamide (CID 136964696) is N-tert-butyl-2-[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]acetamide is CC(C)(C)NC(=O)Cc1ccc(Cl)c(-c2nc(-c3ccc(C(F)(F)F)cc3)nc(=O)[nH]2)c1.
What is the InChIKey of N-tert-butyl-2-[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]acetamide?
The InChIKey is ADMQKOBLCLJSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O2/c1-21(2,3)30-17(31)11-12-4-9-16(23)15(10-12)19-27-18(28-20(32)29-19)13-5-7-14(8-6-13)22(24,25)26/h4-10H,11H2,1-3H3,(H,30,31)(H,27,28,29,32).
What are the key properties of N-tert-butyl-2-[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]acetamide?
N-tert-butyl-2-[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]acetamide has a molecular weight of 464.88 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]acetamide is sourced from PubChem (CID 136964696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).