N-[[(2S)-4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide

C28H31F6N3O6S — CID 139313440

About N-[[(2S)-4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide

N-[[(2S)-4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide (PubChem CID 139313440) has the molecular formula C28H31F6N3O6S and a molecular weight of 651.63 g/mol. Its IUPAC name is N-[[(2S)-4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide.

Molecular Properties

• Compound Name: N-[[(2S)-4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide
• PubChem CID: 139313440
• Molecular Formula: C28H31F6N3O6S
• Molecular Weight: 651.63 g/mol
• Exact Mass: 651.18
• IUPAC Name: N-[[(2S)-4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide
• SMILES: CC(C)(O)c1ccc(C2=C(CNC(=O)CS(C)(=O)=O)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)nc1
• InChI: InChI=1S/C28H31F6N3O6S/c1-25(2,40)18-7-10-22(35-14-18)20-13-26(28(32,33)34,37-24(39)21(20)15-36-23(38)16-44(3,41)42)17-5-8-19(9-6-17)43-12-4-11-27(29,30)31/h5-10,14,40H,4,11-13,15-16H2,1-3H3,(H,36,38)(H,37,39)/t26-/m0/s1
• InChIKey: QYDMQAJTQMIRRT-SANMLTNESA-N
• XLogP: 3.92
• TPSA: 134.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.63
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide?

The IUPAC name of N-[[(2S)-4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide (CID 139313440) is N-[[(2S)-4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide.

What is the SMILES notation for N-[[(2S)-4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide?

The canonical SMILES for N-[[(2S)-4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide is CC(C)(O)c1ccc(C2=C(CNC(=O)CS(C)(=O)=O)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)nc1.

What is the InChIKey of N-[[(2S)-4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide?

The InChIKey is QYDMQAJTQMIRRT-SANMLTNESA-N. The full InChI is InChI=1S/C28H31F6N3O6S/c1-25(2,40)18-7-10-22(35-14-18)20-13-26(28(32,33)34,37-24(39)21(20)15-36-23(38)16-44(3,41)42)17-5-8-19(9-6-17)43-12-4-11-27(29,30)31/h5-10,14,40H,4,11-13,15-16H2,1-3H3,(H,36,38)(H,37,39)/t26-/m0/s1.

What are the key properties of N-[[(2S)-4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide?

N-[[(2S)-4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide has a molecular weight of 651.63 g/mol, XLogP of 3.92, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S)-4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide is sourced from PubChem (CID 139313440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).