methyl (2R)-3-[bis(prop-2-enyl)amino]-2-[bis[4-(trifluoromethyl)phenyl]methylamino]-3-(4-methoxyphenyl)propanoate

C32H32F6N2O3 — CID 135054711

About methyl (2R)-3-[bis(prop-2-enyl)amino]-2-[bis[4-(trifluoromethyl)phenyl]methylamino]-3-(4-methoxyphenyl)propanoate

methyl (2R)-3-[bis(prop-2-enyl)amino]-2-[bis[4-(trifluoromethyl)phenyl]methylamino]-3-(4-methoxyphenyl)propanoate (PubChem CID 135054711) has the molecular formula C32H32F6N2O3 and a molecular weight of 606.61 g/mol. Its IUPAC name is methyl (2R)-3-[bis(prop-2-enyl)amino]-2-[bis[4-(trifluoromethyl)phenyl]methylamino]-3-(4-methoxyphenyl)propanoate.

Molecular Properties

• Compound Name: methyl (2R)-3-[bis(prop-2-enyl)amino]-2-[bis[4-(trifluoromethyl)phenyl]methylamino]-3-(4-methoxyphenyl)propanoate
• PubChem CID: 135054711
• Molecular Formula: C32H32F6N2O3
• Molecular Weight: 606.61 g/mol
• Exact Mass: 606.23
• IUPAC Name: methyl (2R)-3-[bis(prop-2-enyl)amino]-2-[bis[4-(trifluoromethyl)phenyl]methylamino]-3-(4-methoxyphenyl)propanoate
• SMILES: C=CCN(CC=C)C(c1ccc(OC)cc1)[C@@H](NC(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)C(=O)OC
• InChI: InChI=1S/C32H32F6N2O3/c1-5-19-40(20-6-2)29(23-11-17-26(42-3)18-12-23)28(30(41)43-4)39-27(21-7-13-24(14-8-21)31(33,34)35)22-9-15-25(16-10-22)32(36,37)38/h5-18,27-29,39H,1-2,19-20H2,3-4H3/t28-,29?/m1/s1
• InChIKey: BGNKGGOMYPSPEN-FICMROCWSA-N
• XLogP: 7.37
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.61
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[bis(prop-2-enyl)amino]-2-[bis[4-(trifluoromethyl)phenyl]methylamino]-3-(4-methoxyphenyl)propanoate?

The IUPAC name of methyl (2R)-3-[bis(prop-2-enyl)amino]-2-[bis[4-(trifluoromethyl)phenyl]methylamino]-3-(4-methoxyphenyl)propanoate (CID 135054711) is methyl (2R)-3-[bis(prop-2-enyl)amino]-2-[bis[4-(trifluoromethyl)phenyl]methylamino]-3-(4-methoxyphenyl)propanoate.

What is the SMILES notation for methyl (2R)-3-[bis(prop-2-enyl)amino]-2-[bis[4-(trifluoromethyl)phenyl]methylamino]-3-(4-methoxyphenyl)propanoate?

The canonical SMILES for methyl (2R)-3-[bis(prop-2-enyl)amino]-2-[bis[4-(trifluoromethyl)phenyl]methylamino]-3-(4-methoxyphenyl)propanoate is C=CCN(CC=C)C(c1ccc(OC)cc1)[C@@H](NC(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)C(=O)OC.

What is the InChIKey of methyl (2R)-3-[bis(prop-2-enyl)amino]-2-[bis[4-(trifluoromethyl)phenyl]methylamino]-3-(4-methoxyphenyl)propanoate?

The InChIKey is BGNKGGOMYPSPEN-FICMROCWSA-N. The full InChI is InChI=1S/C32H32F6N2O3/c1-5-19-40(20-6-2)29(23-11-17-26(42-3)18-12-23)28(30(41)43-4)39-27(21-7-13-24(14-8-21)31(33,34)35)22-9-15-25(16-10-22)32(36,37)38/h5-18,27-29,39H,1-2,19-20H2,3-4H3/t28-,29?/m1/s1.

What are the key properties of methyl (2R)-3-[bis(prop-2-enyl)amino]-2-[bis[4-(trifluoromethyl)phenyl]methylamino]-3-(4-methoxyphenyl)propanoate?

methyl (2R)-3-[bis(prop-2-enyl)amino]-2-[bis[4-(trifluoromethyl)phenyl]methylamino]-3-(4-methoxyphenyl)propanoate has a molecular weight of 606.61 g/mol, XLogP of 7.37, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-3-[bis(prop-2-enyl)amino]-2-[bis[4-(trifluoromethyl)phenyl]methylamino]-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 135054711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).