4-chloro-N-[6-[2-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide

C21H16ClF3N4O3S — CID 69483201

IUPAC4-chloro-N-[6-[2-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide
SMILESO=C(NC1=NCC2=CN(S(=O)(=O)c3ccccc3C(F)(F)F)CCC2=N1)c1ccc(Cl)cc1
InChIInChI=1S/C21H16ClF3N4O3S/c22-15-7-5-13(6-8-15)19(30)28-20-26-11-14-12-29(10-9-17(14)27-20)33(31,32)18-4-2-1-3-16(18)21(23,24)25/h1-8,12H,9-11H2,(H,26,28,30)
InChIKeyWMXLFRUGPHMYPL-UHFFFAOYSA-N
MW496.90 g/mol
LogP3.88
Rot. Bonds3

About 4-chloro-N-[6-[2-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide

4-chloro-N-[6-[2-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide (PubChem CID 69483201) has the molecular formula C21H16ClF3N4O3S and a molecular weight of 496.90 g/mol. Its IUPAC name is 4-chloro-N-[6-[2-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[6-[2-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide
PubChem CID69483201
Molecular FormulaC21H16ClF3N4O3S
Molecular Weight496.90 g/mol
Exact Mass496.06
IUPAC Name4-chloro-N-[6-[2-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide
SMILESO=C(NC1=NCC2=CN(S(=O)(=O)c3ccccc3C(F)(F)F)CCC2=N1)c1ccc(Cl)cc1
InChIInChI=1S/C21H16ClF3N4O3S/c22-15-7-5-13(6-8-15)19(30)28-20-26-11-14-12-29(10-9-17(14)27-20)33(31,32)18-4-2-1-3-16(18)21(23,24)25/h1-8,12H,9-11H2,(H,26,28,30)
InChIKeyWMXLFRUGPHMYPL-UHFFFAOYSA-N
XLogP3.88
TPSA91.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.90
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[6-[2-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[6-[2-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide (CID 69483201) is 4-chloro-N-[6-[2-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[6-[2-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[6-[2-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide is O=C(NC1=NCC2=CN(S(=O)(=O)c3ccccc3C(F)(F)F)CCC2=N1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[6-[2-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide?
The InChIKey is WMXLFRUGPHMYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N4O3S/c22-15-7-5-13(6-8-15)19(30)28-20-26-11-14-12-29(10-9-17(14)27-20)33(31,32)18-4-2-1-3-16(18)21(23,24)25/h1-8,12H,9-11H2,(H,26,28,30).
What are the key properties of 4-chloro-N-[6-[2-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide?
4-chloro-N-[6-[2-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide has a molecular weight of 496.90 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[6-[2-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide is sourced from PubChem (CID 69483201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).