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

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

(E)-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (PubChem CID 87571993) has the molecular formula C23H26F4N4O3S and a molecular weight of 514.55 g/mol. Its IUPAC name is (E)-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name	(E)-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
PubChem CID	87571993
Molecular Formula	C23H26F4N4O3S
Molecular Weight	514.55 g/mol
Exact Mass	514.17
IUPAC Name	(E)-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
SMILES	CC(NC(=O)/C=C/c1ccc(C(F)(F)F)nc1N1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChI	InChI=1S/C23H26F4N4O3S/c1-15(17-6-9-19(18(24)14-17)30-35(2,33)34)28-21(32)11-8-16-7-10-20(23(25,26)27)29-22(16)31-12-4-3-5-13-31/h6-11,14-15,30H,3-5,12-13H2,1-2H3,(H,28,32)/b11-8+
InChIKey	OUTFQBWULMIVLT-DHZHZOJOSA-N
XLogP	4.49
TPSA	91.40 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.55
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

The IUPAC name of (E)-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (CID 87571993) is (E)-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

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

The canonical SMILES for (E)-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is CC(NC(=O)/C=C/c1ccc(C(F)(F)F)nc1N1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1.

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

The InChIKey is OUTFQBWULMIVLT-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H26F4N4O3S/c1-15(17-6-9-19(18(24)14-17)30-35(2,33)34)28-21(32)11-8-16-7-10-20(23(25,26)27)29-22(16)31-12-4-3-5-13-31/h6-11,14-15,30H,3-5,12-13H2,1-2H3,(H,28,32)/b11-8+.

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

(E)-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide has a molecular weight of 514.55 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 87571993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).