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

C36H35F3N2O4 — CID 3074609

IUPAC2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl 4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]benzoate
SMILESCOC(CNCCOC(=O)c1ccc(CCNC(=O)CC2c3ccccc3-c3ccccc32)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C36H35F3N2O4/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)
InChIKeyASWYZRRXMGAWGN-UHFFFAOYSA-N
MW616.68 g/mol
LogP6.70
Rot. Bonds13

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

2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl 4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]benzoate (PubChem CID 3074609) has the molecular formula C36H35F3N2O4 and a molecular weight of 616.68 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.

Molecular Properties

Compound Name2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl 4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]benzoate
PubChem CID3074609
Molecular FormulaC36H35F3N2O4
Molecular Weight616.68 g/mol
Exact Mass616.25
IUPAC Name2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl 4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]benzoate
SMILESCOC(CNCCOC(=O)c1ccc(CCNC(=O)CC2c3ccccc3-c3ccccc32)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C36H35F3N2O4/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)
InChIKeyASWYZRRXMGAWGN-UHFFFAOYSA-N
XLogP6.70
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.68
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl 4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[2-[4-[(1R,3'S)-5,6-difluoro-3-oxospiro[2-benzofuran-1,4'-piperidine]-3'-yl]-3-methylphenyl]phenyl]ethyl]acetamide
CID 52934924
[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropyl] benzoate
CID 46703042
[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropyl] benzoate
CID 46703202
[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropyl] benzoate
CID 46703340
[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropyl] benzoate
CID 46703341
[2-(dimethylamino)-2-oxoethyl] 4-[4-[(1S,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
CID 164585325
[2-(Dimethylamino)-2-oxoethyl] 4-[4-(1-acetylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
CID 164585412
[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropyl] benzoate
CID 46703041
[2-(Dimethylamino)-2-oxoethyl] 4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
CID 53358786
Bis[3-(isopentylamino)propyl] fluoranthene-3,9-dicarboxylate
CID 515658
[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropyl] benzoate
CID 46703201
2-(Dimethylamino)ethyl 4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
CID 56679905

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?
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 (CID 3074609) is 2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl 4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]benzoate.
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?
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 is COC(CNCCOC(=O)c1ccc(CCNC(=O)CC2c3ccccc3-c3ccccc32)cc1)c1cccc(C(F)(F)F)c1.
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?
The InChIKey is ASWYZRRXMGAWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F3N2O4/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).
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?
2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl 4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]benzoate has a molecular weight of 616.68 g/mol, XLogP of 6.70, 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 is sourced from PubChem (CID 3074609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).