2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone

C24H28F3N3O2S — CID 98091574

IUPAC2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)n2)cc1
InChIInChI=1S/C24H28F3N3O2S/c1-22(2)10-16-11-23(3,13-22)14-30(16)20(31)12-33-21-28-18(9-19(29-21)24(25,26)27)15-5-7-17(32-4)8-6-15/h5-9,16H,10-14H2,1-4H3/t16-,23+/m1/s1
InChIKeyWIECDOAJJPVRIM-MWTRTKDXSA-N
MW479.57 g/mol
LogP5.69
Rot. Bonds5

About 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone

2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone (PubChem CID 98091574) has the molecular formula C24H28F3N3O2S and a molecular weight of 479.57 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
PubChem CID98091574
Molecular FormulaC24H28F3N3O2S
Molecular Weight479.57 g/mol
Exact Mass479.19
IUPAC Name2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)n2)cc1
InChIInChI=1S/C24H28F3N3O2S/c1-22(2)10-16-11-23(3,13-22)14-30(16)20(31)12-33-21-28-18(9-19(29-21)24(25,26)27)15-5-7-17(32-4)8-6-15/h5-9,16H,10-14H2,1-4H3/t16-,23+/m1/s1
InChIKeyWIECDOAJJPVRIM-MWTRTKDXSA-N
XLogP5.69
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.57
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
The IUPAC name of 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone (CID 98091574) is 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
The canonical SMILES for 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone is COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)n2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
The InChIKey is WIECDOAJJPVRIM-MWTRTKDXSA-N. The full InChI is InChI=1S/C24H28F3N3O2S/c1-22(2)10-16-11-23(3,13-22)14-30(16)20(31)12-33-21-28-18(9-19(29-21)24(25,26)27)15-5-7-17(32-4)8-6-15/h5-9,16H,10-14H2,1-4H3/t16-,23+/m1/s1.
What are the key properties of 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone has a molecular weight of 479.57 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone is sourced from PubChem (CID 98091574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).