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

C33H32F3N5O3 — CID 67367361

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

N-(2-methoxyethyl)-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enoyl]amino]propanamide (PubChem CID 67367361) has the molecular formula C33H32F3N5O3 and a molecular weight of 603.65 g/mol. Its IUPAC name is N-(2-methoxyethyl)-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enoyl]amino]propanamide.

Molecular Properties

• Compound Name: N-(2-methoxyethyl)-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enoyl]amino]propanamide
• PubChem CID: 67367361
• Molecular Formula: C33H32F3N5O3
• Molecular Weight: 603.65 g/mol
• Exact Mass: 603.25
• IUPAC Name: N-(2-methoxyethyl)-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enoyl]amino]propanamide
• SMILES: COCCN(C)C(=O)C(Cc1ccccc1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)C=Cc1cnc(C(F)(F)F)nc1
• InChI: InChI=1S/C33H32F3N5O3/c1-40(18-19-44-2)31(43)29(20-24-8-4-3-5-9-24)41(23-25-11-14-27(15-12-25)28-10-6-7-17-37-28)30(42)16-13-26-21-38-32(39-22-26)33(34,35)36/h3-17,21-22,29H,18-20,23H2,1-2H3
• InChIKey: QZOTXMIRLRPDRX-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 88.52 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.65
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
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 N-(2-methoxyethyl)-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enoyl]amino]propanamide?

The IUPAC name of N-(2-methoxyethyl)-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enoyl]amino]propanamide (CID 67367361) is N-(2-methoxyethyl)-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enoyl]amino]propanamide.

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

The canonical SMILES for N-(2-methoxyethyl)-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enoyl]amino]propanamide is COCCN(C)C(=O)C(Cc1ccccc1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)C=Cc1cnc(C(F)(F)F)nc1.

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

The InChIKey is QZOTXMIRLRPDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N5O3/c1-40(18-19-44-2)31(43)29(20-24-8-4-3-5-9-24)41(23-25-11-14-27(15-12-25)28-10-6-7-17-37-28)30(42)16-13-26-21-38-32(39-22-26)33(34,35)36/h3-17,21-22,29H,18-20,23H2,1-2H3.

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

N-(2-methoxyethyl)-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enoyl]amino]propanamide has a molecular weight of 603.65 g/mol, XLogP of 5.32, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyethyl)-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enoyl]amino]propanamide is sourced from PubChem (CID 67367361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).