ethyl (1S,4R)-1-phenyl-4-[5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pentanoyl]-3,4-dihydro-2H-naphthalene-1-carboxylate

C38H36F3NO4 — CID 59150763

About ethyl (1S,4R)-1-phenyl-4-[5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pentanoyl]-3,4-dihydro-2H-naphthalene-1-carboxylate

ethyl (1S,4R)-1-phenyl-4-[5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pentanoyl]-3,4-dihydro-2H-naphthalene-1-carboxylate (PubChem CID 59150763) has the molecular formula C38H36F3NO4 and a molecular weight of 627.70 g/mol. Its IUPAC name is ethyl (1S,4R)-1-phenyl-4-[5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pentanoyl]-3,4-dihydro-2H-naphthalene-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (1S,4R)-1-phenyl-4-[5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pentanoyl]-3,4-dihydro-2H-naphthalene-1-carboxylate
• PubChem CID: 59150763
• Molecular Formula: C38H36F3NO4
• Molecular Weight: 627.70 g/mol
• Exact Mass: 627.26
• IUPAC Name: ethyl (1S,4R)-1-phenyl-4-[5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pentanoyl]-3,4-dihydro-2H-naphthalene-1-carboxylate
• SMILES: CCOC(=O)[C@]1(c2ccccc2)CC[C@@H](C(=O)CCCCNC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c2ccccc21
• InChI: InChI=1S/C38H36F3NO4/c1-2-46-36(45)37(27-12-4-3-5-13-27)24-23-31(30-15-8-9-17-33(30)37)34(43)18-10-11-25-42-35(44)32-16-7-6-14-29(32)26-19-21-28(22-20-26)38(39,40)41/h3-9,12-17,19-22,31H,2,10-11,18,23-25H2,1H3,(H,42,44)/t31-,37+/m1/s1
• InChIKey: RRMFFTOJAGCHKR-XLNFBEDTSA-N
• XLogP: 8.27
• TPSA: 72.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.70
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4R)-1-phenyl-4-[5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pentanoyl]-3,4-dihydro-2H-naphthalene-1-carboxylate?

The IUPAC name of ethyl (1S,4R)-1-phenyl-4-[5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pentanoyl]-3,4-dihydro-2H-naphthalene-1-carboxylate (CID 59150763) is ethyl (1S,4R)-1-phenyl-4-[5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pentanoyl]-3,4-dihydro-2H-naphthalene-1-carboxylate.

What is the SMILES notation for ethyl (1S,4R)-1-phenyl-4-[5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pentanoyl]-3,4-dihydro-2H-naphthalene-1-carboxylate?

The canonical SMILES for ethyl (1S,4R)-1-phenyl-4-[5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pentanoyl]-3,4-dihydro-2H-naphthalene-1-carboxylate is CCOC(=O)[C@]1(c2ccccc2)CC[C@@H](C(=O)CCCCNC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c2ccccc21.

What is the InChIKey of ethyl (1S,4R)-1-phenyl-4-[5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pentanoyl]-3,4-dihydro-2H-naphthalene-1-carboxylate?

The InChIKey is RRMFFTOJAGCHKR-XLNFBEDTSA-N. The full InChI is InChI=1S/C38H36F3NO4/c1-2-46-36(45)37(27-12-4-3-5-13-27)24-23-31(30-15-8-9-17-33(30)37)34(43)18-10-11-25-42-35(44)32-16-7-6-14-29(32)26-19-21-28(22-20-26)38(39,40)41/h3-9,12-17,19-22,31H,2,10-11,18,23-25H2,1H3,(H,42,44)/t31-,37+/m1/s1.

What are the key properties of ethyl (1S,4R)-1-phenyl-4-[5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pentanoyl]-3,4-dihydro-2H-naphthalene-1-carboxylate?

ethyl (1S,4R)-1-phenyl-4-[5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pentanoyl]-3,4-dihydro-2H-naphthalene-1-carboxylate has a molecular weight of 627.70 g/mol, XLogP of 8.27, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1S,4R)-1-phenyl-4-[5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pentanoyl]-3,4-dihydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 59150763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).