(2S)-N-(2-methoxyethyl)-N-methyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-pyrrol-1-ylpropanamide

C33H33F3N4O3 — CID 46208558

About (2S)-N-(2-methoxyethyl)-N-methyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-pyrrol-1-ylpropanamide

(2S)-N-(2-methoxyethyl)-N-methyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-pyrrol-1-ylpropanamide (PubChem CID 46208558) has the molecular formula C33H33F3N4O3 and a molecular weight of 590.65 g/mol. Its IUPAC name is (2S)-N-(2-methoxyethyl)-N-methyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-pyrrol-1-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-(2-methoxyethyl)-N-methyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-pyrrol-1-ylpropanamide
• PubChem CID: 46208558
• Molecular Formula: C33H33F3N4O3
• Molecular Weight: 590.65 g/mol
• Exact Mass: 590.25
• IUPAC Name: (2S)-N-(2-methoxyethyl)-N-methyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-pyrrol-1-ylpropanamide
• SMILES: COCCN(C)C(=O)[C@H](Cn1cccc1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C33H33F3N4O3/c1-38(21-22-43-2)32(42)30(24-39-19-5-6-20-39)40(23-26-8-13-27(14-9-26)29-7-3-4-18-37-29)31(41)17-12-25-10-15-28(16-11-25)33(34,35)36/h3-20,30H,21-24H2,1-2H3/b17-12+/t30-/m0/s1
• InChIKey: OIJONEAAZZCMIH-GJJXVVRLSA-N
• XLogP: 5.78
• TPSA: 67.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.65
LogP ≤ 5	5.78
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-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-pyrrol-1-ylpropanamide?

The IUPAC name of (2S)-N-(2-methoxyethyl)-N-methyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-pyrrol-1-ylpropanamide (CID 46208558) is (2S)-N-(2-methoxyethyl)-N-methyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-pyrrol-1-ylpropanamide.

What is the SMILES notation for (2S)-N-(2-methoxyethyl)-N-methyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-pyrrol-1-ylpropanamide?

The canonical SMILES for (2S)-N-(2-methoxyethyl)-N-methyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-pyrrol-1-ylpropanamide is COCCN(C)C(=O)[C@H](Cn1cccc1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1.

What is the InChIKey of (2S)-N-(2-methoxyethyl)-N-methyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-pyrrol-1-ylpropanamide?

The InChIKey is OIJONEAAZZCMIH-GJJXVVRLSA-N. The full InChI is InChI=1S/C33H33F3N4O3/c1-38(21-22-43-2)32(42)30(24-39-19-5-6-20-39)40(23-26-8-13-27(14-9-26)29-7-3-4-18-37-29)31(41)17-12-25-10-15-28(16-11-25)33(34,35)36/h3-20,30H,21-24H2,1-2H3/b17-12+/t30-/m0/s1.

What are the key properties of (2S)-N-(2-methoxyethyl)-N-methyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-pyrrol-1-ylpropanamide?

(2S)-N-(2-methoxyethyl)-N-methyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-pyrrol-1-ylpropanamide has a molecular weight of 590.65 g/mol, XLogP of 5.78, 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-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-pyrrol-1-ylpropanamide is sourced from PubChem (CID 46208558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).