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

C21H16F4N4O3S — CID 69480811

IUPAC2-fluoro-N-[6-[3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide
SMILESO=C(NC1=NCC2=CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CCC2=N1)c1ccccc1F
InChIInChI=1S/C21H16F4N4O3S/c22-17-7-2-1-6-16(17)19(30)28-20-26-11-13-12-29(9-8-18(13)27-20)33(31,32)15-5-3-4-14(10-15)21(23,24)25/h1-7,10,12H,8-9,11H2,(H,26,28,30)
InChIKeyNQBOFSZEEGMMSO-UHFFFAOYSA-N
MW480.44 g/mol
LogP3.36
Rot. Bonds3

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

2-fluoro-N-[6-[3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide (PubChem CID 69480811) has the molecular formula C21H16F4N4O3S and a molecular weight of 480.44 g/mol. Its IUPAC name is 2-fluoro-N-[6-[3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[6-[3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide
PubChem CID69480811
Molecular FormulaC21H16F4N4O3S
Molecular Weight480.44 g/mol
Exact Mass480.09
IUPAC Name2-fluoro-N-[6-[3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide
SMILESO=C(NC1=NCC2=CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CCC2=N1)c1ccccc1F
InChIInChI=1S/C21H16F4N4O3S/c22-17-7-2-1-6-16(17)19(30)28-20-26-11-13-12-29(9-8-18(13)27-20)33(31,32)15-5-3-4-14(10-15)21(23,24)25/h1-7,10,12H,8-9,11H2,(H,26,28,30)
InChIKeyNQBOFSZEEGMMSO-UHFFFAOYSA-N
XLogP3.36
TPSA91.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.44
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[6-[3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide?
The IUPAC name of 2-fluoro-N-[6-[3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide (CID 69480811) is 2-fluoro-N-[6-[3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-[6-[3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide?
The canonical SMILES for 2-fluoro-N-[6-[3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide is O=C(NC1=NCC2=CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CCC2=N1)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[6-[3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide?
The InChIKey is NQBOFSZEEGMMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N4O3S/c22-17-7-2-1-6-16(17)19(30)28-20-26-11-13-12-29(9-8-18(13)27-20)33(31,32)15-5-3-4-14(10-15)21(23,24)25/h1-7,10,12H,8-9,11H2,(H,26,28,30).
What are the key properties of 2-fluoro-N-[6-[3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide?
2-fluoro-N-[6-[3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide has a molecular weight of 480.44 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[6-[3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide is sourced from PubChem (CID 69480811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).