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

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

3-[2-[(2R)-butan-2-yl]-6-(trifluoromethyl)-3-pyridinyl]-N-[2-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide (PubChem CID 69042645) has the molecular formula C22H25F4N3O3S and a molecular weight of 487.52 g/mol. Its IUPAC name is 3-[2-[(2R)-butan-2-yl]-6-(trifluoromethyl)-3-pyridinyl]-N-[2-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name	3-[2-[(2R)-butan-2-yl]-6-(trifluoromethyl)-3-pyridinyl]-N-[2-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide
PubChem CID	69042645
Molecular Formula	C22H25F4N3O3S
Molecular Weight	487.52 g/mol
Exact Mass	487.16
IUPAC Name	3-[2-[(2R)-butan-2-yl]-6-(trifluoromethyl)-3-pyridinyl]-N-[2-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide
SMILES	CC[C@@H](C)c1nc(C(F)(F)F)ccc1C=CC(=O)NCCc1ccc(NS(C)(=O)=O)c(F)c1
InChI	InChI=1S/C22H25F4N3O3S/c1-4-14(2)21-16(6-9-19(28-21)22(24,25)26)7-10-20(30)27-12-11-15-5-8-18(17(23)13-15)29-33(3,31)32/h5-10,13-14,29H,4,11-12H2,1-3H3,(H,27,30)/t14-/m1/s1
InChIKey	MRURSGAAVAWZJW-CQSZACIVSA-N
XLogP	4.50
TPSA	88.16 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	9
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.52
LogP ≤ 5	4.50
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-[(2R)-butan-2-yl]-6-(trifluoromethyl)-3-pyridinyl]-N-[2-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide?

The IUPAC name of 3-[2-[(2R)-butan-2-yl]-6-(trifluoromethyl)-3-pyridinyl]-N-[2-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide (CID 69042645) is 3-[2-[(2R)-butan-2-yl]-6-(trifluoromethyl)-3-pyridinyl]-N-[2-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide.

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

The canonical SMILES for 3-[2-[(2R)-butan-2-yl]-6-(trifluoromethyl)-3-pyridinyl]-N-[2-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide is CC[C@@H](C)c1nc(C(F)(F)F)ccc1C=CC(=O)NCCc1ccc(NS(C)(=O)=O)c(F)c1.

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

The InChIKey is MRURSGAAVAWZJW-CQSZACIVSA-N. The full InChI is InChI=1S/C22H25F4N3O3S/c1-4-14(2)21-16(6-9-19(28-21)22(24,25)26)7-10-20(30)27-12-11-15-5-8-18(17(23)13-15)29-33(3,31)32/h5-10,13-14,29H,4,11-12H2,1-3H3,(H,27,30)/t14-/m1/s1.

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

3-[2-[(2R)-butan-2-yl]-6-(trifluoromethyl)-3-pyridinyl]-N-[2-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide has a molecular weight of 487.52 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(2R)-butan-2-yl]-6-(trifluoromethyl)-3-pyridinyl]-N-[2-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide is sourced from PubChem (CID 69042645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).