3-[1-[4-oxo-5-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid

C21H17F3N4O3S — CID 122429288

IUPAC3-[1-[4-oxo-5-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid
SMILESO=C(O)c1cccc(C2=CCN(c3ncn(Cc4ccc(C(F)(F)F)s4)c(=O)n3)CC2)c1
InChIInChI=1S/C21H17F3N4O3S/c22-21(23,24)17-5-4-16(32-17)11-28-12-25-19(26-20(28)31)27-8-6-13(7-9-27)14-2-1-3-15(10-14)18(29)30/h1-6,10,12H,7-9,11H2,(H,29,30)
InChIKeyVHVMHTKQFHGZRI-UHFFFAOYSA-N
MW462.45 g/mol
LogP3.76
Rot. Bonds5

About 3-[1-[4-oxo-5-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid

3-[1-[4-oxo-5-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid (PubChem CID 122429288) has the molecular formula C21H17F3N4O3S and a molecular weight of 462.45 g/mol. Its IUPAC name is 3-[1-[4-oxo-5-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-[4-oxo-5-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid
PubChem CID122429288
Molecular FormulaC21H17F3N4O3S
Molecular Weight462.45 g/mol
Exact Mass462.10
IUPAC Name3-[1-[4-oxo-5-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid
SMILESO=C(O)c1cccc(C2=CCN(c3ncn(Cc4ccc(C(F)(F)F)s4)c(=O)n3)CC2)c1
InChIInChI=1S/C21H17F3N4O3S/c22-21(23,24)17-5-4-16(32-17)11-28-12-25-19(26-20(28)31)27-8-6-13(7-9-27)14-2-1-3-15(10-14)18(29)30/h1-6,10,12H,7-9,11H2,(H,29,30)
InChIKeyVHVMHTKQFHGZRI-UHFFFAOYSA-N
XLogP3.76
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[1-[4-oxo-5-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-oxo-5-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid?
The IUPAC name of 3-[1-[4-oxo-5-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid (CID 122429288) is 3-[1-[4-oxo-5-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid.
What is the SMILES notation for 3-[1-[4-oxo-5-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid?
The canonical SMILES for 3-[1-[4-oxo-5-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid is O=C(O)c1cccc(C2=CCN(c3ncn(Cc4ccc(C(F)(F)F)s4)c(=O)n3)CC2)c1.
What is the InChIKey of 3-[1-[4-oxo-5-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid?
The InChIKey is VHVMHTKQFHGZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O3S/c22-21(23,24)17-5-4-16(32-17)11-28-12-25-19(26-20(28)31)27-8-6-13(7-9-27)14-2-1-3-15(10-14)18(29)30/h1-6,10,12H,7-9,11H2,(H,29,30).
What are the key properties of 3-[1-[4-oxo-5-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid?
3-[1-[4-oxo-5-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid has a molecular weight of 462.45 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-oxo-5-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid is sourced from PubChem (CID 122429288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).