3-[2-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide

C22H26F4N4O3S — CID 68781648

About 3-[2-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide

3-[2-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide (PubChem CID 68781648) has the molecular formula C22H26F4N4O3S and a molecular weight of 502.53 g/mol. Its IUPAC name is 3-[2-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[2-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide
• PubChem CID: 68781648
• Molecular Formula: C22H26F4N4O3S
• Molecular Weight: 502.53 g/mol
• Exact Mass: 502.17
• IUPAC Name: 3-[2-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide
• SMILES: CCCCNc1nc(C(F)(F)F)ccc1C=CC(=O)NC(C)c1ccc(NS(C)(=O)=O)c(F)c1
• InChI: InChI=1S/C22H26F4N4O3S/c1-4-5-12-27-21-15(7-10-19(29-21)22(24,25)26)8-11-20(31)28-14(2)16-6-9-18(17(23)13-16)30-34(3,32)33/h6-11,13-14,30H,4-5,12H2,1-3H3,(H,27,29)(H,28,31)
• InChIKey: XHTWGHNKCCPKQB-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.53
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide?

The IUPAC name of 3-[2-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide (CID 68781648) is 3-[2-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide.

What is the SMILES notation for 3-[2-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide?

The canonical SMILES for 3-[2-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide is CCCCNc1nc(C(F)(F)F)ccc1C=CC(=O)NC(C)c1ccc(NS(C)(=O)=O)c(F)c1.

What is the InChIKey of 3-[2-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide?

The InChIKey is XHTWGHNKCCPKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F4N4O3S/c1-4-5-12-27-21-15(7-10-19(29-21)22(24,25)26)8-11-20(31)28-14(2)16-6-9-18(17(23)13-16)30-34(3,32)33/h6-11,13-14,30H,4-5,12H2,1-3H3,(H,27,29)(H,28,31).

What are the key properties of 3-[2-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide?

3-[2-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide has a molecular weight of 502.53 g/mol, XLogP of 4.71, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide is sourced from PubChem (CID 68781648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).