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

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

N-[2-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-[(2R)-2-methylbutyl]-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (PubChem CID 69044281) has the molecular formula C23H27F4N3O3S and a molecular weight of 501.55 g/mol. Its IUPAC name is N-[2-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-[(2R)-2-methylbutyl]-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name	N-[2-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-[(2R)-2-methylbutyl]-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
PubChem CID	69044281
Molecular Formula	C23H27F4N3O3S
Molecular Weight	501.55 g/mol
Exact Mass	501.17
IUPAC Name	N-[2-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-[(2R)-2-methylbutyl]-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
SMILES	CC[C@@H](C)Cc1nc(C(F)(F)F)ccc1C=CC(=O)NCCc1ccc(NS(C)(=O)=O)c(F)c1
InChI	InChI=1S/C23H27F4N3O3S/c1-4-15(2)13-20-17(6-9-21(29-20)23(25,26)27)7-10-22(31)28-12-11-16-5-8-19(18(24)14-16)30-34(3,32)33/h5-10,14-15,30H,4,11-13H2,1-3H3,(H,28,31)/t15-/m1/s1
InChIKey	FGZSVDMEKOPINN-OAHLLOKOSA-N
XLogP	4.57
TPSA	88.16 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	10
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.55
LogP ≤ 5	4.57
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 N-[2-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-[(2R)-2-methylbutyl]-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

The IUPAC name of N-[2-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-[(2R)-2-methylbutyl]-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (CID 69044281) is N-[2-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-[(2R)-2-methylbutyl]-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

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

The canonical SMILES for N-[2-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-[(2R)-2-methylbutyl]-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is CC[C@@H](C)Cc1nc(C(F)(F)F)ccc1C=CC(=O)NCCc1ccc(NS(C)(=O)=O)c(F)c1.

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

The InChIKey is FGZSVDMEKOPINN-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H27F4N3O3S/c1-4-15(2)13-20-17(6-9-21(29-20)23(25,26)27)7-10-22(31)28-12-11-16-5-8-19(18(24)14-16)30-34(3,32)33/h5-10,14-15,30H,4,11-13H2,1-3H3,(H,28,31)/t15-/m1/s1.

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

N-[2-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-[(2R)-2-methylbutyl]-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide has a molecular weight of 501.55 g/mol, XLogP of 4.57, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-[(2R)-2-methylbutyl]-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 69044281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).