methyl 2-[(6-morpholin-4-yl-3-pyridinyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate

C30H30F3N3O4 — CID 67384617

About methyl 2-[(6-morpholin-4-yl-3-pyridinyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate

methyl 2-[(6-morpholin-4-yl-3-pyridinyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate (PubChem CID 67384617) has the molecular formula C30H30F3N3O4 and a molecular weight of 553.58 g/mol. Its IUPAC name is methyl 2-[(6-morpholin-4-yl-3-pyridinyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[(6-morpholin-4-yl-3-pyridinyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate
• PubChem CID: 67384617
• Molecular Formula: C30H30F3N3O4
• Molecular Weight: 553.58 g/mol
• Exact Mass: 553.22
• IUPAC Name: methyl 2-[(6-morpholin-4-yl-3-pyridinyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate
• SMILES: COC(=O)C(Cc1ccccc1)N(Cc1ccc(N2CCOCC2)nc1)C(=O)C=Cc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C30H30F3N3O4/c1-39-29(38)26(19-23-5-3-2-4-6-23)36(21-24-9-13-27(34-20-24)35-15-17-40-18-16-35)28(37)14-10-22-7-11-25(12-8-22)30(31,32)33/h2-14,20,26H,15-19,21H2,1H3
• InChIKey: RGMRFHMFROPLDL-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 71.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.58
LogP ≤ 5	4.76
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 methyl 2-[(6-morpholin-4-yl-3-pyridinyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate?

The IUPAC name of methyl 2-[(6-morpholin-4-yl-3-pyridinyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate (CID 67384617) is methyl 2-[(6-morpholin-4-yl-3-pyridinyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for methyl 2-[(6-morpholin-4-yl-3-pyridinyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate?

The canonical SMILES for methyl 2-[(6-morpholin-4-yl-3-pyridinyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)N(Cc1ccc(N2CCOCC2)nc1)C(=O)C=Cc1ccc(C(F)(F)F)cc1.

What is the InChIKey of methyl 2-[(6-morpholin-4-yl-3-pyridinyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate?

The InChIKey is RGMRFHMFROPLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O4/c1-39-29(38)26(19-23-5-3-2-4-6-23)36(21-24-9-13-27(34-20-24)35-15-17-40-18-16-35)28(37)14-10-22-7-11-25(12-8-22)30(31,32)33/h2-14,20,26H,15-19,21H2,1H3.

What are the key properties of methyl 2-[(6-morpholin-4-yl-3-pyridinyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate?

methyl 2-[(6-morpholin-4-yl-3-pyridinyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate has a molecular weight of 553.58 g/mol, XLogP of 4.76, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(6-morpholin-4-yl-3-pyridinyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 67384617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).