2-[(2-methoxyphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C22H20F3N3O4S — CID 135537957

IUPAC2-[(2-methoxyphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccccc1Cc1nc2c(c(=O)[nH]1)CN(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C22H20F3N3O4S/c1-32-19-8-3-2-5-14(19)11-20-26-18-9-10-28(13-17(18)21(29)27-20)33(30,31)16-7-4-6-15(12-16)22(23,24)25/h2-8,12H,9-11,13H2,1H3,(H,26,27,29)
InChIKeyISTBSTAAUMQNGW-UHFFFAOYSA-N
MW479.48 g/mol
LogP3.14
Rot. Bonds5

About 2-[(2-methoxyphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-[(2-methoxyphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135537957) has the molecular formula C22H20F3N3O4S and a molecular weight of 479.48 g/mol. Its IUPAC name is 2-[(2-methoxyphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-methoxyphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135537957
Molecular FormulaC22H20F3N3O4S
Molecular Weight479.48 g/mol
Exact Mass479.11
IUPAC Name2-[(2-methoxyphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccccc1Cc1nc2c(c(=O)[nH]1)CN(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C22H20F3N3O4S/c1-32-19-8-3-2-5-14(19)11-20-26-18-9-10-28(13-17(18)21(29)27-20)33(30,31)16-7-4-6-15(12-16)22(23,24)25/h2-8,12H,9-11,13H2,1H3,(H,26,27,29)
InChIKeyISTBSTAAUMQNGW-UHFFFAOYSA-N
XLogP3.14
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(benzenesulfonyl)-2-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135622530
6-ethylsulfonyl-2-[(2-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135532624
2-(2-methoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 2664294
2-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-6-ium-4-one
CID 135575576
12-[3-(trifluoromethyl)phenyl]sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53183848
2-[3-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 24602975
2-phenyl-6-[3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 53147437
1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
CID 10709847
2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
CID 169414423
1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 37479505
4-[2-[(3-fluorophenyl)methyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine
CID 42785920
4-cyclopropylidene-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 121187233

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxyphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(2-methoxyphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135537957) is 2-[(2-methoxyphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2-methoxyphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2-methoxyphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1ccccc1Cc1nc2c(c(=O)[nH]1)CN(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC2.
What is the InChIKey of 2-[(2-methoxyphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is ISTBSTAAUMQNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O4S/c1-32-19-8-3-2-5-14(19)11-20-26-18-9-10-28(13-17(18)21(29)27-20)33(30,31)16-7-4-6-15(12-16)22(23,24)25/h2-8,12H,9-11,13H2,1H3,(H,26,27,29).
What are the key properties of 2-[(2-methoxyphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-[(2-methoxyphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 479.48 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxyphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135537957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).