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

C20H16ClF3N4O2 — CID 136964918

IUPACN-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]propanamide
SMILESCCC(=O)NCc1ccc(Cl)c(-c2nc(-c3ccc(C(F)(F)F)cc3)nc(=O)[nH]2)c1
InChIInChI=1S/C20H16ClF3N4O2/c1-2-16(29)25-10-11-3-8-15(21)14(9-11)18-26-17(27-19(30)28-18)12-4-6-13(7-5-12)20(22,23)24/h3-9H,2,10H2,1H3,(H,25,29)(H,26,27,28,30)
InChIKeyZKXOKLZOPPSLOJ-UHFFFAOYSA-N
MW436.82 g/mol
LogP4.20
Rot. Bonds5

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

N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]propanamide (PubChem CID 136964918) has the molecular formula C20H16ClF3N4O2 and a molecular weight of 436.82 g/mol. Its IUPAC name is N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]propanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]propanamide
PubChem CID136964918
Molecular FormulaC20H16ClF3N4O2
Molecular Weight436.82 g/mol
Exact Mass436.09
IUPAC NameN-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]propanamide
SMILESCCC(=O)NCc1ccc(Cl)c(-c2nc(-c3ccc(C(F)(F)F)cc3)nc(=O)[nH]2)c1
InChIInChI=1S/C20H16ClF3N4O2/c1-2-16(29)25-10-11-3-8-15(21)14(9-11)18-26-17(27-19(30)28-18)12-4-6-13(7-5-12)20(22,23)24/h3-9H,2,10H2,1H3,(H,25,29)(H,26,27,28,30)
InChIKeyZKXOKLZOPPSLOJ-UHFFFAOYSA-N
XLogP4.20
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.82
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]propanamide?
The IUPAC name of N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]propanamide (CID 136964918) is N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]propanamide.
What is the SMILES notation for N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]propanamide?
The canonical SMILES for N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]propanamide is CCC(=O)NCc1ccc(Cl)c(-c2nc(-c3ccc(C(F)(F)F)cc3)nc(=O)[nH]2)c1.
What is the InChIKey of N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]propanamide?
The InChIKey is ZKXOKLZOPPSLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N4O2/c1-2-16(29)25-10-11-3-8-15(21)14(9-11)18-26-17(27-19(30)28-18)12-4-6-13(7-5-12)20(22,23)24/h3-9H,2,10H2,1H3,(H,25,29)(H,26,27,28,30).
What are the key properties of N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]propanamide?
N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]propanamide has a molecular weight of 436.82 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]propanamide is sourced from PubChem (CID 136964918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).