methyl 2-[[3-hydroxy-5-[1-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carbonyl]amino]acetate

C22H22F3N3O7S — CID 175228762

About methyl 2-[[3-hydroxy-5-[1-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carbonyl]amino]acetate

methyl 2-[[3-hydroxy-5-[1-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carbonyl]amino]acetate (PubChem CID 175228762) has the molecular formula C22H22F3N3O7S and a molecular weight of 529.49 g/mol. Its IUPAC name is methyl 2-[[3-hydroxy-5-[1-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carbonyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[3-hydroxy-5-[1-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carbonyl]amino]acetate
• PubChem CID: 175228762
• Molecular Formula: C22H22F3N3O7S
• Molecular Weight: 529.49 g/mol
• Exact Mass: 529.11
• IUPAC Name: methyl 2-[[3-hydroxy-5-[1-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carbonyl]amino]acetate
• SMILES: COC(=O)CNC(=O)c1ncc(C2=CCN(S(=O)(=O)Cc3ccc(OC(F)(F)F)cc3)CC2)cc1O
• InChI: InChI=1S/C22H22F3N3O7S/c1-34-19(30)12-27-21(31)20-18(29)10-16(11-26-20)15-6-8-28(9-7-15)36(32,33)13-14-2-4-17(5-3-14)35-22(23,24)25/h2-6,10-11,29H,7-9,12-13H2,1H3,(H,27,31)
• InChIKey: FZUYNULSPSZWKQ-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 135.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.49
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-hydroxy-5-[1-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carbonyl]amino]acetate?

The IUPAC name of methyl 2-[[3-hydroxy-5-[1-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carbonyl]amino]acetate (CID 175228762) is methyl 2-[[3-hydroxy-5-[1-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carbonyl]amino]acetate.

What is the SMILES notation for methyl 2-[[3-hydroxy-5-[1-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carbonyl]amino]acetate?

The canonical SMILES for methyl 2-[[3-hydroxy-5-[1-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carbonyl]amino]acetate is COC(=O)CNC(=O)c1ncc(C2=CCN(S(=O)(=O)Cc3ccc(OC(F)(F)F)cc3)CC2)cc1O.

What is the InChIKey of methyl 2-[[3-hydroxy-5-[1-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carbonyl]amino]acetate?

The InChIKey is FZUYNULSPSZWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O7S/c1-34-19(30)12-27-21(31)20-18(29)10-16(11-26-20)15-6-8-28(9-7-15)36(32,33)13-14-2-4-17(5-3-14)35-22(23,24)25/h2-6,10-11,29H,7-9,12-13H2,1H3,(H,27,31).

What are the key properties of methyl 2-[[3-hydroxy-5-[1-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carbonyl]amino]acetate?

methyl 2-[[3-hydroxy-5-[1-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carbonyl]amino]acetate has a molecular weight of 529.49 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-hydroxy-5-[1-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carbonyl]amino]acetate is sourced from PubChem (CID 175228762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).