N-[amino-(3-methyl-4-methylsulfonylphenyl)methyl]-3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide

C24H21F4N3O3S — CID 174576947

About N-[amino-(3-methyl-4-methylsulfonylphenyl)methyl]-3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide

N-[amino-(3-methyl-4-methylsulfonylphenyl)methyl]-3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (PubChem CID 174576947) has the molecular formula C24H21F4N3O3S and a molecular weight of 507.51 g/mol. Its IUPAC name is N-[amino-(3-methyl-4-methylsulfonylphenyl)methyl]-3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[amino-(3-methyl-4-methylsulfonylphenyl)methyl]-3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
• PubChem CID: 174576947
• Molecular Formula: C24H21F4N3O3S
• Molecular Weight: 507.51 g/mol
• Exact Mass: 507.12
• IUPAC Name: N-[amino-(3-methyl-4-methylsulfonylphenyl)methyl]-3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
• SMILES: Cc1cc(C(N)NC(=O)C=Cc2ccc(C(F)(F)F)nc2-c2cccc(F)c2)ccc1S(C)(=O)=O
• InChI: InChI=1S/C24H21F4N3O3S/c1-14-12-17(6-9-19(14)35(2,33)34)23(29)31-21(32)11-8-15-7-10-20(24(26,27)28)30-22(15)16-4-3-5-18(25)13-16/h3-13,23H,29H2,1-2H3,(H,31,32)
• InChIKey: NHGXMAZFPWARAB-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 102.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.51
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[amino-(3-methyl-4-methylsulfonylphenyl)methyl]-3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

The IUPAC name of N-[amino-(3-methyl-4-methylsulfonylphenyl)methyl]-3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (CID 174576947) is N-[amino-(3-methyl-4-methylsulfonylphenyl)methyl]-3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

What is the SMILES notation for N-[amino-(3-methyl-4-methylsulfonylphenyl)methyl]-3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

The canonical SMILES for N-[amino-(3-methyl-4-methylsulfonylphenyl)methyl]-3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is Cc1cc(C(N)NC(=O)C=Cc2ccc(C(F)(F)F)nc2-c2cccc(F)c2)ccc1S(C)(=O)=O.

What is the InChIKey of N-[amino-(3-methyl-4-methylsulfonylphenyl)methyl]-3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

The InChIKey is NHGXMAZFPWARAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N3O3S/c1-14-12-17(6-9-19(14)35(2,33)34)23(29)31-21(32)11-8-15-7-10-20(24(26,27)28)30-22(15)16-4-3-5-18(25)13-16/h3-13,23H,29H2,1-2H3,(H,31,32).

What are the key properties of N-[amino-(3-methyl-4-methylsulfonylphenyl)methyl]-3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

N-[amino-(3-methyl-4-methylsulfonylphenyl)methyl]-3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide has a molecular weight of 507.51 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[amino-(3-methyl-4-methylsulfonylphenyl)methyl]-3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 174576947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).