(Z)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyridin-3-yloxy-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide

C22H18F4N4O4S — CID 68783005

About (Z)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyridin-3-yloxy-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide

(Z)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyridin-3-yloxy-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (PubChem CID 68783005) has the molecular formula C22H18F4N4O4S and a molecular weight of 510.47 g/mol. Its IUPAC name is (Z)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyridin-3-yloxy-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyridin-3-yloxy-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
• PubChem CID: 68783005
• Molecular Formula: C22H18F4N4O4S
• Molecular Weight: 510.47 g/mol
• Exact Mass: 510.10
• IUPAC Name: (Z)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyridin-3-yloxy-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
• SMILES: CS(=O)(=O)Nc1ccc(CNC(=O)/C=C\c2ccc(C(F)(F)F)nc2Oc2cccnc2)cc1F
• InChI: InChI=1S/C22H18F4N4O4S/c1-35(32,33)30-18-7-4-14(11-17(18)23)12-28-20(31)9-6-15-5-8-19(22(24,25)26)29-21(15)34-16-3-2-10-27-13-16/h2-11,13,30H,12H2,1H3,(H,28,31)/b9-6-
• InChIKey: KJLQOILLYDHWLY-TWGQIWQCSA-N
• XLogP: 4.13
• TPSA: 110.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.47
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyridin-3-yloxy-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

The IUPAC name of (Z)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyridin-3-yloxy-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (CID 68783005) is (Z)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyridin-3-yloxy-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

What is the SMILES notation for (Z)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyridin-3-yloxy-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

The canonical SMILES for (Z)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyridin-3-yloxy-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is CS(=O)(=O)Nc1ccc(CNC(=O)/C=C\c2ccc(C(F)(F)F)nc2Oc2cccnc2)cc1F.

What is the InChIKey of (Z)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyridin-3-yloxy-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

The InChIKey is KJLQOILLYDHWLY-TWGQIWQCSA-N. The full InChI is InChI=1S/C22H18F4N4O4S/c1-35(32,33)30-18-7-4-14(11-17(18)23)12-28-20(31)9-6-15-5-8-19(22(24,25)26)29-21(15)34-16-3-2-10-27-13-16/h2-11,13,30H,12H2,1H3,(H,28,31)/b9-6-.

What are the key properties of (Z)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyridin-3-yloxy-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

(Z)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyridin-3-yloxy-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide has a molecular weight of 510.47 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyridin-3-yloxy-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 68783005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).