2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl 4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]benzoate;hydrochloride

C36H36ClF3N2O4 — CID 119026107

IUPAC2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl 4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]benzoate;hydrochloride
SMILESCOC(CNCCOC(=O)c1ccc(CCNC(=O)CC2c3ccccc3-c3ccccc32)cc1)c1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C36H35F3N2O4.ClH/c1-44-33(26-7-6-8-27(21-26)36(37,38)39)23-40-19-20-45-35(43)25-15-13-24(14-16-25)17-18-41-34(42)22-32-30-11-4-2-9-28(30)29-10-3-5-12-31(29)32;/h2-16,21,32-33,40H,17-20,22-23H2,1H3,(H,41,42);1H
InChIKeyPDGXECPOLWJOMQ-UHFFFAOYSA-N
MW653.14 g/mol
LogP7.12
Rot. Bonds13

About 2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl 4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]benzoate;hydrochloride

2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl 4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]benzoate;hydrochloride (PubChem CID 119026107) has the molecular formula C36H36ClF3N2O4 and a molecular weight of 653.14 g/mol. Its IUPAC name is 2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl 4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]benzoate;hydrochloride.

Molecular Properties

Compound Name2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl 4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]benzoate;hydrochloride
PubChem CID119026107
Molecular FormulaC36H36ClF3N2O4
Molecular Weight653.14 g/mol
Exact Mass652.23
IUPAC Name2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl 4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]benzoate;hydrochloride
SMILESCOC(CNCCOC(=O)c1ccc(CCNC(=O)CC2c3ccccc3-c3ccccc32)cc1)c1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C36H35F3N2O4.ClH/c1-44-33(26-7-6-8-27(21-26)36(37,38)39)23-40-19-20-45-35(43)25-15-13-24(14-16-25)17-18-41-34(42)22-32-30-11-4-2-9-28(30)29-10-3-5-12-31(29)32;/h2-16,21,32-33,40H,17-20,22-23H2,1H3,(H,41,42);1H
InChIKeyPDGXECPOLWJOMQ-UHFFFAOYSA-N
XLogP7.12
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.14
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]-2-[2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl]benzoic acid
CID 10153330
4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]benzoic acid
CID 10022111
2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl benzoate
CID 23170808
(2S)-2-methoxy-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 44562793
(3S)-3-amino-N-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]propanamide;methane
CID 160866666
2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 60524322
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 9009523
2-(2-phenylethylamino)ethyl benzoate
CID 82532113
N-[2-(4-sulfamoylphenyl)ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 3640741
[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 4-ethylbenzoate
CID 50929609
2-(2-methoxyethylamino)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 78913899
3-[2-[4-(2-ethoxyethoxy)phenyl]ethylamino]-2-[3-(trifluoromethyl)phenyl]propan-1-ol;oxalic acid
CID 67928371

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl 4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]benzoate;hydrochloride?
The IUPAC name of 2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl 4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]benzoate;hydrochloride (CID 119026107) is 2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl 4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]benzoate;hydrochloride.
What is the SMILES notation for 2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl 4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]benzoate;hydrochloride?
The canonical SMILES for 2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl 4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]benzoate;hydrochloride is COC(CNCCOC(=O)c1ccc(CCNC(=O)CC2c3ccccc3-c3ccccc32)cc1)c1cccc(C(F)(F)F)c1.Cl.
What is the InChIKey of 2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl 4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]benzoate;hydrochloride?
The InChIKey is PDGXECPOLWJOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F3N2O4.ClH/c1-44-33(26-7-6-8-27(21-26)36(37,38)39)23-40-19-20-45-35(43)25-15-13-24(14-16-25)17-18-41-34(42)22-32-30-11-4-2-9-28(30)29-10-3-5-12-31(29)32;/h2-16,21,32-33,40H,17-20,22-23H2,1H3,(H,41,42);1H.
What are the key properties of 2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl 4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]benzoate;hydrochloride?
2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl 4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]benzoate;hydrochloride has a molecular weight of 653.14 g/mol, XLogP of 7.12, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl 4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]benzoate;hydrochloride is sourced from PubChem (CID 119026107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).