(Z)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide

C21H22F5N3O3S — CID 68787307

About (Z)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide

(Z)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (PubChem CID 68787307) has the molecular formula C21H22F5N3O3S and a molecular weight of 491.48 g/mol. Its IUPAC name is (Z)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
• PubChem CID: 68787307
• Molecular Formula: C21H22F5N3O3S
• Molecular Weight: 491.48 g/mol
• Exact Mass: 491.13
• IUPAC Name: (Z)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
• SMILES: CC(C)Cc1nc(C(F)(F)F)ccc1/C=C\C(=O)NCc1cc(F)c(NS(C)(=O)=O)c(F)c1
• InChI: InChI=1S/C21H22F5N3O3S/c1-12(2)8-17-14(4-6-18(28-17)21(24,25)26)5-7-19(30)27-11-13-9-15(22)20(16(23)10-13)29-33(3,31)32/h4-7,9-10,12,29H,8,11H2,1-3H3,(H,27,30)/b7-5-
• InChIKey: AAMDLLYPIRIPIP-ALCCZGGFSA-N
• XLogP: 4.28
• TPSA: 88.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.48
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

The IUPAC name of (Z)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (CID 68787307) is (Z)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

What is the SMILES notation for (Z)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

The canonical SMILES for (Z)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is CC(C)Cc1nc(C(F)(F)F)ccc1/C=C\C(=O)NCc1cc(F)c(NS(C)(=O)=O)c(F)c1.

What is the InChIKey of (Z)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

The InChIKey is AAMDLLYPIRIPIP-ALCCZGGFSA-N. The full InChI is InChI=1S/C21H22F5N3O3S/c1-12(2)8-17-14(4-6-18(28-17)21(24,25)26)5-7-19(30)27-11-13-9-15(22)20(16(23)10-13)29-33(3,31)32/h4-7,9-10,12,29H,8,11H2,1-3H3,(H,27,30)/b7-5-.

What are the key properties of (Z)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

(Z)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide has a molecular weight of 491.48 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 68787307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).