(2S)-N-(2-methoxyethyl)-N-methyl-3-phenyl-2-[(4-pyridin-4-ylphenyl)methyl-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enoyl]amino]propanamide

C34H33F3N4O3 — CID 46207774

About (2S)-N-(2-methoxyethyl)-N-methyl-3-phenyl-2-[(4-pyridin-4-ylphenyl)methyl-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enoyl]amino]propanamide

(2S)-N-(2-methoxyethyl)-N-methyl-3-phenyl-2-[(4-pyridin-4-ylphenyl)methyl-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enoyl]amino]propanamide (PubChem CID 46207774) has the molecular formula C34H33F3N4O3 and a molecular weight of 602.66 g/mol. Its IUPAC name is (2S)-N-(2-methoxyethyl)-N-methyl-3-phenyl-2-[(4-pyridin-4-ylphenyl)methyl-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enoyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-(2-methoxyethyl)-N-methyl-3-phenyl-2-[(4-pyridin-4-ylphenyl)methyl-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enoyl]amino]propanamide
• PubChem CID: 46207774
• Molecular Formula: C34H33F3N4O3
• Molecular Weight: 602.66 g/mol
• Exact Mass: 602.25
• IUPAC Name: (2S)-N-(2-methoxyethyl)-N-methyl-3-phenyl-2-[(4-pyridin-4-ylphenyl)methyl-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enoyl]amino]propanamide
• SMILES: COCCN(C)C(=O)[C@H](Cc1ccccc1)N(Cc1ccc(-c2ccncc2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cn1
• InChI: InChI=1S/C34H33F3N4O3/c1-40(20-21-44-2)33(43)31(22-25-6-4-3-5-7-25)41(24-26-8-10-27(11-9-26)28-16-18-38-19-17-28)32(42)15-14-30-13-12-29(23-39-30)34(35,36)37/h3-19,23,31H,20-22,24H2,1-2H3/b15-14+/t31-/m0/s1
• InChIKey: FUJRMINIOKMHEI-ZZIBJAJQSA-N
• XLogP: 5.92
• TPSA: 75.63 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.66
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-methoxyethyl)-N-methyl-3-phenyl-2-[(4-pyridin-4-ylphenyl)methyl-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enoyl]amino]propanamide?

The IUPAC name of (2S)-N-(2-methoxyethyl)-N-methyl-3-phenyl-2-[(4-pyridin-4-ylphenyl)methyl-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enoyl]amino]propanamide (CID 46207774) is (2S)-N-(2-methoxyethyl)-N-methyl-3-phenyl-2-[(4-pyridin-4-ylphenyl)methyl-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enoyl]amino]propanamide.

What is the SMILES notation for (2S)-N-(2-methoxyethyl)-N-methyl-3-phenyl-2-[(4-pyridin-4-ylphenyl)methyl-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enoyl]amino]propanamide?

The canonical SMILES for (2S)-N-(2-methoxyethyl)-N-methyl-3-phenyl-2-[(4-pyridin-4-ylphenyl)methyl-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enoyl]amino]propanamide is COCCN(C)C(=O)[C@H](Cc1ccccc1)N(Cc1ccc(-c2ccncc2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cn1.

What is the InChIKey of (2S)-N-(2-methoxyethyl)-N-methyl-3-phenyl-2-[(4-pyridin-4-ylphenyl)methyl-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enoyl]amino]propanamide?

The InChIKey is FUJRMINIOKMHEI-ZZIBJAJQSA-N. The full InChI is InChI=1S/C34H33F3N4O3/c1-40(20-21-44-2)33(43)31(22-25-6-4-3-5-7-25)41(24-26-8-10-27(11-9-26)28-16-18-38-19-17-28)32(42)15-14-30-13-12-29(23-39-30)34(35,36)37/h3-19,23,31H,20-22,24H2,1-2H3/b15-14+/t31-/m0/s1.

What are the key properties of (2S)-N-(2-methoxyethyl)-N-methyl-3-phenyl-2-[(4-pyridin-4-ylphenyl)methyl-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enoyl]amino]propanamide?

(2S)-N-(2-methoxyethyl)-N-methyl-3-phenyl-2-[(4-pyridin-4-ylphenyl)methyl-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enoyl]amino]propanamide has a molecular weight of 602.66 g/mol, XLogP of 5.92, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(2-methoxyethyl)-N-methyl-3-phenyl-2-[(4-pyridin-4-ylphenyl)methyl-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enoyl]amino]propanamide is sourced from PubChem (CID 46207774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).