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

C22H20F3N3O3S — CID 135427444

IUPAC2-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1ccc(Cc2nc3c(c(=O)[nH]2)CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC3)cc1
InChIInChI=1S/C22H20F3N3O3S/c1-14-5-7-15(8-6-14)11-20-26-19-9-10-28(13-18(19)21(29)27-20)32(30,31)17-4-2-3-16(12-17)22(23,24)25/h2-8,12H,9-11,13H2,1H3,(H,26,27,29)
InChIKeyPMIWFVRDHZJROA-UHFFFAOYSA-N
MW463.48 g/mol
LogP3.43
Rot. Bonds4

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

2-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135427444) has the molecular formula C22H20F3N3O3S and a molecular weight of 463.48 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135427444
Molecular FormulaC22H20F3N3O3S
Molecular Weight463.48 g/mol
Exact Mass463.12
IUPAC Name2-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1ccc(Cc2nc3c(c(=O)[nH]2)CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC3)cc1
InChIInChI=1S/C22H20F3N3O3S/c1-14-5-7-15(8-6-14)11-20-26-19-9-10-28(13-18(19)21(29)27-20)32(30,31)17-4-2-3-16(12-17)22(23,24)25/h2-8,12H,9-11,13H2,1H3,(H,26,27,29)
InChIKeyPMIWFVRDHZJROA-UHFFFAOYSA-N
XLogP3.43
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]-1-(4,5-dihydro-1H-imidazol-2-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 58746609
N-[(1S)-1-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 58746827
N-[1-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 69597984
4-[2-[1-(2,4-difluorophenyl)-2-iminopropyl]-6-oxo-1H-pyrimidin-4-yl]-N,N-dipropylbenzenesulfonamide
CID 137047645
6-(4-Fluorophenyl)sulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135416735
2-(3-Fluorophenyl)-6-(4-fluorophenyl)sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135432642
2-(3-Methylphenyl)-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135447434
6-Octylsulfonyl-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135464720
2-[(2-Fluorophenyl)methyl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135495959
2-(4-Fluorophenyl)-6-(4-methylphenyl)sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135496029
6-Ethylsulfonyl-2-[(2-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135532624
6-Butylsulfonyl-2-[(3-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135575578

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135427444) is 2-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1ccc(Cc2nc3c(c(=O)[nH]2)CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC3)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is PMIWFVRDHZJROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O3S/c1-14-5-7-15(8-6-14)11-20-26-19-9-10-28(13-18(19)21(29)27-20)32(30,31)17-4-2-3-16(12-17)22(23,24)25/h2-8,12H,9-11,13H2,1H3,(H,26,27,29).
What are the key properties of 2-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 463.48 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135427444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).