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

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

3-[2-butan-2-yl-6-(trifluoromethyl)-3-pyridinyl]-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide (PubChem CID 68780726) has the molecular formula C22H25F4N3O3S and a molecular weight of 487.52 g/mol. Its IUPAC name is 3-[2-butan-2-yl-6-(trifluoromethyl)-3-pyridinyl]-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name	3-[2-butan-2-yl-6-(trifluoromethyl)-3-pyridinyl]-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide
PubChem CID	68780726
Molecular Formula	C22H25F4N3O3S
Molecular Weight	487.52 g/mol
Exact Mass	487.16
IUPAC Name	3-[2-butan-2-yl-6-(trifluoromethyl)-3-pyridinyl]-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide
SMILES	CCC(C)c1nc(C(F)(F)F)ccc1C=CC(=O)N[C@H](C)c1ccc(NS(C)(=O)=O)c(F)c1
InChI	InChI=1S/C22H25F4N3O3S/c1-5-13(2)21-15(7-10-19(28-21)22(24,25)26)8-11-20(30)27-14(3)16-6-9-18(17(23)12-16)29-33(4,31)32/h6-14,29H,5H2,1-4H3,(H,27,30)/t13?,14-/m1/s1
InChIKey	YBVHWSBRYOMOPD-ARLHGKGLSA-N
XLogP	5.02
TPSA	88.16 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.52
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 3-[2-butan-2-yl-6-(trifluoromethyl)-3-pyridinyl]-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide (CID 68780726) is 3-[2-butan-2-yl-6-(trifluoromethyl)-3-pyridinyl]-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide.

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

The canonical SMILES for 3-[2-butan-2-yl-6-(trifluoromethyl)-3-pyridinyl]-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide is CCC(C)c1nc(C(F)(F)F)ccc1C=CC(=O)N[C@H](C)c1ccc(NS(C)(=O)=O)c(F)c1.

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

The InChIKey is YBVHWSBRYOMOPD-ARLHGKGLSA-N. The full InChI is InChI=1S/C22H25F4N3O3S/c1-5-13(2)21-15(7-10-19(28-21)22(24,25)26)8-11-20(30)27-14(3)16-6-9-18(17(23)12-16)29-33(4,31)32/h6-14,29H,5H2,1-4H3,(H,27,30)/t13?,14-/m1/s1.

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

3-[2-butan-2-yl-6-(trifluoromethyl)-3-pyridinyl]-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide has a molecular weight of 487.52 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-butan-2-yl-6-(trifluoromethyl)-3-pyridinyl]-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide is sourced from PubChem (CID 68780726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).