(E)-N-[[3-fluoro-4-(methanesulfonamido)-5-(trifluoromethyl)phenyl]methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide

About (E)-N-[[3-fluoro-4-(methanesulfonamido)-5-(trifluoromethyl)phenyl]methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide

(E)-N-[[3-fluoro-4-(methanesulfonamido)-5-(trifluoromethyl)phenyl]methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (PubChem CID 59598236) has the molecular formula C22H21F7N4O4S and a molecular weight of 570.49 g/mol. Its IUPAC name is (E)-N-[[3-fluoro-4-(methanesulfonamido)-5-(trifluoromethyl)phenyl]methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name	(E)-N-[[3-fluoro-4-(methanesulfonamido)-5-(trifluoromethyl)phenyl]methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
PubChem CID	59598236
Molecular Formula	C22H21F7N4O4S
Molecular Weight	570.49 g/mol
Exact Mass	570.12
IUPAC Name	(E)-N-[[3-fluoro-4-(methanesulfonamido)-5-(trifluoromethyl)phenyl]methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
SMILES	CS(=O)(=O)Nc1c(F)cc(CNC(=O)/C=C/c2ccc(C(F)(F)F)nc2N2CCOCC2)cc1C(F)(F)F
InChI	InChI=1S/C22H21F7N4O4S/c1-38(35,36)32-19-15(21(24,25)26)10-13(11-16(19)23)12-30-18(34)5-3-14-2-4-17(22(27,28)29)31-20(14)33-6-8-37-9-7-33/h2-5,10-11,32H,6-9,12H2,1H3,(H,30,34)/b5-3+
InChIKey	KVQUFVYEWOLUKM-HWKANZROSA-N
XLogP	3.80
TPSA	100.63 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.49
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[3-fluoro-4-(methanesulfonamido)-5-(trifluoromethyl)phenyl]methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

The IUPAC name of (E)-N-[[3-fluoro-4-(methanesulfonamido)-5-(trifluoromethyl)phenyl]methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (CID 59598236) is (E)-N-[[3-fluoro-4-(methanesulfonamido)-5-(trifluoromethyl)phenyl]methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[[3-fluoro-4-(methanesulfonamido)-5-(trifluoromethyl)phenyl]methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

The canonical SMILES for (E)-N-[[3-fluoro-4-(methanesulfonamido)-5-(trifluoromethyl)phenyl]methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is CS(=O)(=O)Nc1c(F)cc(CNC(=O)/C=C/c2ccc(C(F)(F)F)nc2N2CCOCC2)cc1C(F)(F)F.

What is the InChIKey of (E)-N-[[3-fluoro-4-(methanesulfonamido)-5-(trifluoromethyl)phenyl]methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

The InChIKey is KVQUFVYEWOLUKM-HWKANZROSA-N. The full InChI is InChI=1S/C22H21F7N4O4S/c1-38(35,36)32-19-15(21(24,25)26)10-13(11-16(19)23)12-30-18(34)5-3-14-2-4-17(22(27,28)29)31-20(14)33-6-8-37-9-7-33/h2-5,10-11,32H,6-9,12H2,1H3,(H,30,34)/b5-3+.

What are the key properties of (E)-N-[[3-fluoro-4-(methanesulfonamido)-5-(trifluoromethyl)phenyl]methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

(E)-N-[[3-fluoro-4-(methanesulfonamido)-5-(trifluoromethyl)phenyl]methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide has a molecular weight of 570.49 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[3-fluoro-4-(methanesulfonamido)-5-(trifluoromethyl)phenyl]methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 59598236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).