5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(piperidin-1-ylmethyl)benzoate

C33H38BrFN2O4 — CID 20516119

IUPAC5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(piperidin-1-ylmethyl)benzoate
SMILESCC(F)(C(=O)OCCCCCOC(=O)c1cc(Br)c(N)c(CN2CCCCC2)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H38BrFN2O4/c1-33(35,28-15-13-25(14-16-28)24-11-5-2-6-12-24)32(39)41-20-10-4-9-19-40-31(38)26-21-27(30(36)29(34)22-26)23-37-17-7-3-8-18-37/h2,5-6,11-16,21-22H,3-4,7-10,17-20,23,36H2,1H3
InChIKeyQECXLEZPYLCBOM-UHFFFAOYSA-N
MW625.58 g/mol
LogP7.44
Rot. Bonds12

About 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(piperidin-1-ylmethyl)benzoate

5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(piperidin-1-ylmethyl)benzoate (PubChem CID 20516119) has the molecular formula C33H38BrFN2O4 and a molecular weight of 625.58 g/mol. Its IUPAC name is 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(piperidin-1-ylmethyl)benzoate.

Molecular Properties

Compound Name5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(piperidin-1-ylmethyl)benzoate
PubChem CID20516119
Molecular FormulaC33H38BrFN2O4
Molecular Weight625.58 g/mol
Exact Mass624.20
IUPAC Name5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(piperidin-1-ylmethyl)benzoate
SMILESCC(F)(C(=O)OCCCCCOC(=O)c1cc(Br)c(N)c(CN2CCCCC2)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H38BrFN2O4/c1-33(35,28-15-13-25(14-16-28)24-11-5-2-6-12-24)32(39)41-20-10-4-9-19-40-31(38)26-21-27(30(36)29(34)22-26)23-37-17-7-3-8-18-37/h2,5-6,11-16,21-22H,3-4,7-10,17-20,23,36H2,1H3
InChIKeyQECXLEZPYLCBOM-UHFFFAOYSA-N
XLogP7.44
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.58
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(piperidin-1-ylmethyl)benzoate?
The IUPAC name of 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(piperidin-1-ylmethyl)benzoate (CID 20516119) is 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(piperidin-1-ylmethyl)benzoate.
What is the SMILES notation for 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(piperidin-1-ylmethyl)benzoate?
The canonical SMILES for 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(piperidin-1-ylmethyl)benzoate is CC(F)(C(=O)OCCCCCOC(=O)c1cc(Br)c(N)c(CN2CCCCC2)c1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(piperidin-1-ylmethyl)benzoate?
The InChIKey is QECXLEZPYLCBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38BrFN2O4/c1-33(35,28-15-13-25(14-16-28)24-11-5-2-6-12-24)32(39)41-20-10-4-9-19-40-31(38)26-21-27(30(36)29(34)22-26)23-37-17-7-3-8-18-37/h2,5-6,11-16,21-22H,3-4,7-10,17-20,23,36H2,1H3.
What are the key properties of 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(piperidin-1-ylmethyl)benzoate?
5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(piperidin-1-ylmethyl)benzoate has a molecular weight of 625.58 g/mol, XLogP of 7.44, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(piperidin-1-ylmethyl)benzoate is sourced from PubChem (CID 20516119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).