[2-[(2-ethyl-1-methylpiperidin-4-yl)amino]-4-[(5-fluoro-6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-6-(trifluoromethyl)phenyl] formate

C28H36F4N4O4 — CID 140641759

About [2-[(2-ethyl-1-methylpiperidin-4-yl)amino]-4-[(5-fluoro-6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-6-(trifluoromethyl)phenyl] formate

[2-[(2-ethyl-1-methylpiperidin-4-yl)amino]-4-[(5-fluoro-6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-6-(trifluoromethyl)phenyl] formate (PubChem CID 140641759) has the molecular formula C28H36F4N4O4 and a molecular weight of 568.61 g/mol. Its IUPAC name is [2-[(2-ethyl-1-methylpiperidin-4-yl)amino]-4-[(5-fluoro-6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-6-(trifluoromethyl)phenyl] formate.

Molecular Properties

• Compound Name: [2-[(2-ethyl-1-methylpiperidin-4-yl)amino]-4-[(5-fluoro-6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-6-(trifluoromethyl)phenyl] formate
• PubChem CID: 140641759
• Molecular Formula: C28H36F4N4O4
• Molecular Weight: 568.61 g/mol
• Exact Mass: 568.27
• IUPAC Name: [2-[(2-ethyl-1-methylpiperidin-4-yl)amino]-4-[(5-fluoro-6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-6-(trifluoromethyl)phenyl] formate
• SMILES: CCC1CC(Nc2c(C)c(C(=O)NCc3c(C(C)C)c(F)c(C)[nH]c3=O)cc(C(F)(F)F)c2OC=O)CCN1C
• InChI: InChI=1S/C28H36F4N4O4/c1-7-18-10-17(8-9-36(18)6)35-24-15(4)19(11-21(28(30,31)32)25(24)40-13-37)26(38)33-12-20-22(14(2)3)23(29)16(5)34-27(20)39/h11,13-14,17-18,35H,7-10,12H2,1-6H3,(H,33,38)(H,34,39)
• InChIKey: TVPIIPGXCHVWOS-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 103.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.61
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(2-ethyl-1-methylpiperidin-4-yl)amino]-4-[(5-fluoro-6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-6-(trifluoromethyl)phenyl] formate?

The IUPAC name of [2-[(2-ethyl-1-methylpiperidin-4-yl)amino]-4-[(5-fluoro-6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-6-(trifluoromethyl)phenyl] formate (CID 140641759) is [2-[(2-ethyl-1-methylpiperidin-4-yl)amino]-4-[(5-fluoro-6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-6-(trifluoromethyl)phenyl] formate.

What is the SMILES notation for [2-[(2-ethyl-1-methylpiperidin-4-yl)amino]-4-[(5-fluoro-6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-6-(trifluoromethyl)phenyl] formate?

The canonical SMILES for [2-[(2-ethyl-1-methylpiperidin-4-yl)amino]-4-[(5-fluoro-6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-6-(trifluoromethyl)phenyl] formate is CCC1CC(Nc2c(C)c(C(=O)NCc3c(C(C)C)c(F)c(C)[nH]c3=O)cc(C(F)(F)F)c2OC=O)CCN1C.

What is the InChIKey of [2-[(2-ethyl-1-methylpiperidin-4-yl)amino]-4-[(5-fluoro-6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-6-(trifluoromethyl)phenyl] formate?

The InChIKey is TVPIIPGXCHVWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F4N4O4/c1-7-18-10-17(8-9-36(18)6)35-24-15(4)19(11-21(28(30,31)32)25(24)40-13-37)26(38)33-12-20-22(14(2)3)23(29)16(5)34-27(20)39/h11,13-14,17-18,35H,7-10,12H2,1-6H3,(H,33,38)(H,34,39).

What are the key properties of [2-[(2-ethyl-1-methylpiperidin-4-yl)amino]-4-[(5-fluoro-6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-6-(trifluoromethyl)phenyl] formate?

[2-[(2-ethyl-1-methylpiperidin-4-yl)amino]-4-[(5-fluoro-6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-6-(trifluoromethyl)phenyl] formate has a molecular weight of 568.61 g/mol, XLogP of 5.02, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2-ethyl-1-methylpiperidin-4-yl)amino]-4-[(5-fluoro-6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-6-(trifluoromethyl)phenyl] formate is sourced from PubChem (CID 140641759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).