methyl (2S)-2-[(4-pentylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate

C32H34F3NO3 — CID 59808251

About methyl (2S)-2-[(4-pentylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[(4-pentylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate (PubChem CID 59808251) has the molecular formula C32H34F3NO3 and a molecular weight of 537.62 g/mol. Its IUPAC name is methyl (2S)-2-[(4-pentylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(4-pentylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate
• PubChem CID: 59808251
• Molecular Formula: C32H34F3NO3
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.25
• IUPAC Name: methyl (2S)-2-[(4-pentylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate
• SMILES: CCCCCc1ccc(CN(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)[C@@H](Cc2ccccc2)C(=O)OC)cc1
• InChI: InChI=1S/C32H34F3NO3/c1-3-4-6-9-24-12-14-27(15-13-24)23-36(29(31(38)39-2)22-26-10-7-5-8-11-26)30(37)21-18-25-16-19-28(20-17-25)32(33,34)35/h5,7-8,10-21,29H,3-4,6,9,22-23H2,1-2H3/b21-18+/t29-/m0/s1
• InChIKey: ZFUJVITZQXJYHO-PQHBRNLVSA-N
• XLogP: 7.26
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-pentylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate?

The IUPAC name of methyl (2S)-2-[(4-pentylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate (CID 59808251) is methyl (2S)-2-[(4-pentylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for methyl (2S)-2-[(4-pentylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate?

The canonical SMILES for methyl (2S)-2-[(4-pentylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate is CCCCCc1ccc(CN(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)[C@@H](Cc2ccccc2)C(=O)OC)cc1.

What is the InChIKey of methyl (2S)-2-[(4-pentylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate?

The InChIKey is ZFUJVITZQXJYHO-PQHBRNLVSA-N. The full InChI is InChI=1S/C32H34F3NO3/c1-3-4-6-9-24-12-14-27(15-13-24)23-36(29(31(38)39-2)22-26-10-7-5-8-11-26)30(37)21-18-25-16-19-28(20-17-25)32(33,34)35/h5,7-8,10-21,29H,3-4,6,9,22-23H2,1-2H3/b21-18+/t29-/m0/s1.

What are the key properties of methyl (2S)-2-[(4-pentylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate?

methyl (2S)-2-[(4-pentylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate has a molecular weight of 537.62 g/mol, XLogP of 7.26, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(4-pentylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 59808251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).