[5-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone

C23H25F3N6O2 — CID 71715905

IUPAC[5-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
SMILESCc1ccc(-c2nc(C)no2)c(C(=O)N2CCC[C@@H](C)[C@H]2CNc2ncc(C(F)(F)F)cn2)c1
InChIInChI=1S/C23H25F3N6O2/c1-13-6-7-17(20-30-15(3)31-34-20)18(9-13)21(33)32-8-4-5-14(2)19(32)12-29-22-27-10-16(11-28-22)23(24,25)26/h6-7,9-11,14,19H,4-5,8,12H2,1-3H3,(H,27,28,29)/t14-,19-/m1/s1
InChIKeyCTOUDMYUSLZNBG-AUUYWEPGSA-N
MW474.49 g/mol
LogP4.52
Rot. Bonds5

About [5-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone

[5-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone (PubChem CID 71715905) has the molecular formula C23H25F3N6O2 and a molecular weight of 474.49 g/mol. Its IUPAC name is [5-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
PubChem CID71715905
Molecular FormulaC23H25F3N6O2
Molecular Weight474.49 g/mol
Exact Mass474.20
IUPAC Name[5-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
SMILESCc1ccc(-c2nc(C)no2)c(C(=O)N2CCC[C@@H](C)[C@H]2CNc2ncc(C(F)(F)F)cn2)c1
InChIInChI=1S/C23H25F3N6O2/c1-13-6-7-17(20-30-15(3)31-34-20)18(9-13)21(33)32-8-4-5-14(2)19(32)12-29-22-27-10-16(11-28-22)23(24,25)26/h6-7,9-11,14,19H,4-5,8,12H2,1-3H3,(H,27,28,29)/t14-,19-/m1/s1
InChIKeyCTOUDMYUSLZNBG-AUUYWEPGSA-N
XLogP4.52
TPSA97.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [5-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone with MolForge

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Related Compounds

(5-methyl-2-pyrimidin-2-ylphenyl)-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 129025218
(5-methyl-2-pyrimidin-5-ylphenyl)-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 129025216
[5-methyl-2-(6-methyl-2-pyridinyl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 129025985
(4,5-difluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 123405398
[(3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone
CID 129025601
[5-methyl-2-(2-methyl-4-pyridinyl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 123861542
[5-methyl-2-(2H-tetrazol-5-yl)phenyl]-[(2S)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 162596218
[5-methyl-2-(1-methylpyrazol-4-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 71715787
(3-fluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 123703167
[2-(2-methoxypyrimidin-5-yl)-5-methylphenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 123243665
[5-iodo-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 148891659
(3-methyl-2-pyrimidin-2-ylphenyl)-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 129025980

Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone?
The IUPAC name of [5-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone (CID 71715905) is [5-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [5-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for [5-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone is Cc1ccc(-c2nc(C)no2)c(C(=O)N2CCC[C@@H](C)[C@H]2CNc2ncc(C(F)(F)F)cn2)c1.
What is the InChIKey of [5-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone?
The InChIKey is CTOUDMYUSLZNBG-AUUYWEPGSA-N. The full InChI is InChI=1S/C23H25F3N6O2/c1-13-6-7-17(20-30-15(3)31-34-20)18(9-13)21(33)32-8-4-5-14(2)19(32)12-29-22-27-10-16(11-28-22)23(24,25)26/h6-7,9-11,14,19H,4-5,8,12H2,1-3H3,(H,27,28,29)/t14-,19-/m1/s1.
What are the key properties of [5-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone?
[5-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone has a molecular weight of 474.49 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 71715905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).