5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoate

C35H42BrFN2O4 — CID 20516181

IUPAC5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoate
SMILESCN(Cc1cc(C(=O)OCCCCCOC(=O)C(C)(F)c2ccc(-c3ccccc3)cc2)cc(Br)c1N)C1CCCCC1
InChIInChI=1S/C35H42BrFN2O4/c1-35(37,29-18-16-26(17-19-29)25-12-6-3-7-13-25)34(41)43-21-11-5-10-20-42-33(40)27-22-28(32(38)31(36)23-27)24-39(2)30-14-8-4-9-15-30/h3,6-7,12-13,16-19,22-23,30H,4-5,8-11,14-15,20-21,24,38H2,1-2H3
InChIKeyTVBKDPBPBJAQEA-UHFFFAOYSA-N
MW653.63 g/mol
LogP8.22
Rot. Bonds13

About 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoate

5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoate (PubChem CID 20516181) has the molecular formula C35H42BrFN2O4 and a molecular weight of 653.63 g/mol. Its IUPAC name is 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoate.

Molecular Properties

Compound Name5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoate
PubChem CID20516181
Molecular FormulaC35H42BrFN2O4
Molecular Weight653.63 g/mol
Exact Mass652.23
IUPAC Name5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoate
SMILESCN(Cc1cc(C(=O)OCCCCCOC(=O)C(C)(F)c2ccc(-c3ccccc3)cc2)cc(Br)c1N)C1CCCCC1
InChIInChI=1S/C35H42BrFN2O4/c1-35(37,29-18-16-26(17-19-29)25-12-6-3-7-13-25)34(41)43-21-11-5-10-20-42-33(40)27-22-28(32(38)31(36)23-27)24-39(2)30-14-8-4-9-15-30/h3,6-7,12-13,16-19,22-23,30H,4-5,8-11,14-15,20-21,24,38H2,1-2H3
InChIKeyTVBKDPBPBJAQEA-UHFFFAOYSA-N
XLogP8.22
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.63
LogP ≤ 58.22
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-[[cyclohexyl(methyl)amino]methyl]benzoate?
The IUPAC name of 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoate (CID 20516181) is 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoate.
What is the SMILES notation for 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoate?
The canonical SMILES for 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoate is CN(Cc1cc(C(=O)OCCCCCOC(=O)C(C)(F)c2ccc(-c3ccccc3)cc2)cc(Br)c1N)C1CCCCC1.
What is the InChIKey of 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoate?
The InChIKey is TVBKDPBPBJAQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42BrFN2O4/c1-35(37,29-18-16-26(17-19-29)25-12-6-3-7-13-25)34(41)43-21-11-5-10-20-42-33(40)27-22-28(32(38)31(36)23-27)24-39(2)30-14-8-4-9-15-30/h3,6-7,12-13,16-19,22-23,30H,4-5,8-11,14-15,20-21,24,38H2,1-2H3.
What are the key properties of 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoate?
5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoate has a molecular weight of 653.63 g/mol, XLogP of 8.22, 13 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-[[cyclohexyl(methyl)amino]methyl]benzoate is sourced from PubChem (CID 20516181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).