4-methyl-N-[6-[4-(trifluoromethylsulfanyl)benzoyl]-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl]benzamide

C23H19F3N4O2S — CID 69482491

IUPAC4-methyl-N-[6-[4-(trifluoromethylsulfanyl)benzoyl]-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl]benzamide
SMILESCc1ccc(C(=O)NC2N=CC3=CN(C(=O)c4ccc(SC(F)(F)F)cc4)CCC3=N2)cc1
InChIInChI=1S/C23H19F3N4O2S/c1-14-2-4-15(5-3-14)20(31)29-22-27-12-17-13-30(11-10-19(17)28-22)21(32)16-6-8-18(9-7-16)33-23(24,25)26/h2-9,12-13,22H,10-11H2,1H3,(H,29,31)
InChIKeyYEKCNYBNENFYIJ-UHFFFAOYSA-N
MW472.49 g/mol
LogP4.58
Rot. Bonds4

About 4-methyl-N-[6-[4-(trifluoromethylsulfanyl)benzoyl]-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl]benzamide

4-methyl-N-[6-[4-(trifluoromethylsulfanyl)benzoyl]-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl]benzamide (PubChem CID 69482491) has the molecular formula C23H19F3N4O2S and a molecular weight of 472.49 g/mol. Its IUPAC name is 4-methyl-N-[6-[4-(trifluoromethylsulfanyl)benzoyl]-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[6-[4-(trifluoromethylsulfanyl)benzoyl]-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl]benzamide
PubChem CID69482491
Molecular FormulaC23H19F3N4O2S
Molecular Weight472.49 g/mol
Exact Mass472.12
IUPAC Name4-methyl-N-[6-[4-(trifluoromethylsulfanyl)benzoyl]-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl]benzamide
SMILESCc1ccc(C(=O)NC2N=CC3=CN(C(=O)c4ccc(SC(F)(F)F)cc4)CCC3=N2)cc1
InChIInChI=1S/C23H19F3N4O2S/c1-14-2-4-15(5-3-14)20(31)29-22-27-12-17-13-30(11-10-19(17)28-22)21(32)16-6-8-18(9-7-16)33-23(24,25)26/h2-9,12-13,22H,10-11H2,1H3,(H,29,31)
InChIKeyYEKCNYBNENFYIJ-UHFFFAOYSA-N
XLogP4.58
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[6-[4-(trifluoromethylsulfanyl)benzoyl]-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl]benzamide?
The IUPAC name of 4-methyl-N-[6-[4-(trifluoromethylsulfanyl)benzoyl]-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl]benzamide (CID 69482491) is 4-methyl-N-[6-[4-(trifluoromethylsulfanyl)benzoyl]-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[6-[4-(trifluoromethylsulfanyl)benzoyl]-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl]benzamide?
The canonical SMILES for 4-methyl-N-[6-[4-(trifluoromethylsulfanyl)benzoyl]-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl]benzamide is Cc1ccc(C(=O)NC2N=CC3=CN(C(=O)c4ccc(SC(F)(F)F)cc4)CCC3=N2)cc1.
What is the InChIKey of 4-methyl-N-[6-[4-(trifluoromethylsulfanyl)benzoyl]-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl]benzamide?
The InChIKey is YEKCNYBNENFYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O2S/c1-14-2-4-15(5-3-14)20(31)29-22-27-12-17-13-30(11-10-19(17)28-22)21(32)16-6-8-18(9-7-16)33-23(24,25)26/h2-9,12-13,22H,10-11H2,1H3,(H,29,31).
What are the key properties of 4-methyl-N-[6-[4-(trifluoromethylsulfanyl)benzoyl]-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl]benzamide?
4-methyl-N-[6-[4-(trifluoromethylsulfanyl)benzoyl]-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl]benzamide has a molecular weight of 472.49 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[6-[4-(trifluoromethylsulfanyl)benzoyl]-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl]benzamide is sourced from PubChem (CID 69482491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).