3,5-dichloro-N-[6-[2-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl]benzamide

C21H15Cl2F3N4O3S — CID 69482616

IUPAC3,5-dichloro-N-[6-[2-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl]benzamide
SMILESO=C(NC1N=CC2=CN(S(=O)(=O)c3ccccc3C(F)(F)F)CCC2=N1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H15Cl2F3N4O3S/c22-14-7-12(8-15(23)9-14)19(31)29-20-27-10-13-11-30(6-5-17(13)28-20)34(32,33)18-4-2-1-3-16(18)21(24,25)26/h1-4,7-11,20H,5-6H2,(H,29,31)
InChIKeyWYQXKWHDNUCARQ-UHFFFAOYSA-N
MW531.34 g/mol
LogP4.53
Rot. Bonds4

About 3,5-dichloro-N-[6-[2-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl]benzamide

3,5-dichloro-N-[6-[2-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl]benzamide (PubChem CID 69482616) has the molecular formula C21H15Cl2F3N4O3S and a molecular weight of 531.34 g/mol. Its IUPAC name is 3,5-dichloro-N-[6-[2-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[6-[2-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl]benzamide
PubChem CID69482616
Molecular FormulaC21H15Cl2F3N4O3S
Molecular Weight531.34 g/mol
Exact Mass530.02
IUPAC Name3,5-dichloro-N-[6-[2-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl]benzamide
SMILESO=C(NC1N=CC2=CN(S(=O)(=O)c3ccccc3C(F)(F)F)CCC2=N1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H15Cl2F3N4O3S/c22-14-7-12(8-15(23)9-14)19(31)29-20-27-10-13-11-30(6-5-17(13)28-20)34(32,33)18-4-2-1-3-16(18)21(24,25)26/h1-4,7-11,20H,5-6H2,(H,29,31)
InChIKeyWYQXKWHDNUCARQ-UHFFFAOYSA-N
XLogP4.53
TPSA91.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.34
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[6-[2-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl]benzamide?
The IUPAC name of 3,5-dichloro-N-[6-[2-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl]benzamide (CID 69482616) is 3,5-dichloro-N-[6-[2-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl]benzamide.
What is the SMILES notation for 3,5-dichloro-N-[6-[2-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl]benzamide?
The canonical SMILES for 3,5-dichloro-N-[6-[2-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl]benzamide is O=C(NC1N=CC2=CN(S(=O)(=O)c3ccccc3C(F)(F)F)CCC2=N1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3,5-dichloro-N-[6-[2-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl]benzamide?
The InChIKey is WYQXKWHDNUCARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2F3N4O3S/c22-14-7-12(8-15(23)9-14)19(31)29-20-27-10-13-11-30(6-5-17(13)28-20)34(32,33)18-4-2-1-3-16(18)21(24,25)26/h1-4,7-11,20H,5-6H2,(H,29,31).
What are the key properties of 3,5-dichloro-N-[6-[2-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl]benzamide?
3,5-dichloro-N-[6-[2-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl]benzamide has a molecular weight of 531.34 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[6-[2-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl]benzamide is sourced from PubChem (CID 69482616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).