9H-fluoren-9-ylmethyl 4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]methyl]benzoate

C49H40F6N2O4 — CID 71521523

IUPAC9H-fluoren-9-ylmethyl 4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]methyl]benzoate
SMILESO=C(NCCCN(Cc1ccc(C(=O)OCC2c3ccccc3-c3ccccc32)cc1)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C49H40F6N2O4/c50-48(51,52)34-24-32(25-35(26-34)49(53,54)55)28-57(23-9-22-56-47(59)61-30-45-42-16-7-3-12-38(42)39-13-4-8-17-43(39)45)27-31-18-20-33(21-19-31)46(58)60-29-44-40-14-5-1-10-36(40)37-11-2-6-15-41(37)44/h1-8,10-21,24-26,44-45H,9,22-23,27-30H2,(H,56,59)
InChIKeyTXVXFVXELHAXML-UHFFFAOYSA-N
MW834.86 g/mol
LogP11.62
Rot. Bonds13

About 9H-fluoren-9-ylmethyl 4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]methyl]benzoate

9H-fluoren-9-ylmethyl 4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]methyl]benzoate (PubChem CID 71521523) has the molecular formula C49H40F6N2O4 and a molecular weight of 834.86 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]methyl]benzoate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]methyl]benzoate
PubChem CID71521523
Molecular FormulaC49H40F6N2O4
Molecular Weight834.86 g/mol
Exact Mass834.29
IUPAC Name9H-fluoren-9-ylmethyl 4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]methyl]benzoate
SMILESO=C(NCCCN(Cc1ccc(C(=O)OCC2c3ccccc3-c3ccccc32)cc1)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C49H40F6N2O4/c50-48(51,52)34-24-32(25-35(26-34)49(53,54)55)28-57(23-9-22-56-47(59)61-30-45-42-16-7-3-12-38(42)39-13-4-8-17-43(39)45)27-31-18-20-33(21-19-31)46(58)60-29-44-40-14-5-1-10-36(40)37-11-2-6-15-41(37)44/h1-8,10-21,24-26,44-45H,9,22-23,27-30H2,(H,56,59)
InChIKeyTXVXFVXELHAXML-UHFFFAOYSA-N
XLogP11.62
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.86
LogP ≤ 511.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9H-fluoren-9-ylmethyl 4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]methyl]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

S-15261
CID 3074609
methyl 4-[(Z,4R)-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]pent-2-enyl]benzoate
CID 5459580
3-(4-(((((9H-fluoren-9-yl)methoxy)carbonyl)amino)methyl)phenyl)benzoic acid
CID 67187541
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[2-oxidanylidene-2-[[4-[(phenylmethyl)carbamoyl]phenyl]methoxy]ethyl]amino]-3-phenyl-propanoic acid
CID 57404198
Methyl 4-[2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]pent-2-enyl]benzoate
CID 73756272
[4-(trifluoromethyl)phenyl]methyl N-[[2-[2-(2-phenylethylcarbamoyl)phenyl]phenyl]methyl]carbamate
CID 9958715
2-[Benzyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl 4-[2-(3,3-diphenylpropanoylamino)ethyl]benzoate
CID 19737449
Methyl 4-[[[2-(3-fluorophenyl)acetyl]-[[3-[3-[4-(3-piperidin-4-ylpropyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]amino]methyl]benzoate;2,2,2-trifluoroacetic acid
CID 21987025
benzyl N-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]-N-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexyl]carbamate
CID 22891424
2-[benzyl-[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl 4-[2-(3,3-diphenylpropanoylamino)ethyl]benzoate
CID 53841972
prop-2-enyl (1S,4R)-1-phenyl-4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidine-1-carbonyl]-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 58025507
methyl 3-((1-(benzyloxycarbonylamino)-2,3-dihydro-1H-inden-5-yl)methyl)-5-(trifluoromethyl)benzoate
CID 68155834

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]methyl]benzoate?
The IUPAC name of 9H-fluoren-9-ylmethyl 4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]methyl]benzoate (CID 71521523) is 9H-fluoren-9-ylmethyl 4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]methyl]benzoate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]methyl]benzoate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]methyl]benzoate is O=C(NCCCN(Cc1ccc(C(=O)OCC2c3ccccc3-c3ccccc32)cc1)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl 4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]methyl]benzoate?
The InChIKey is TXVXFVXELHAXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H40F6N2O4/c50-48(51,52)34-24-32(25-35(26-34)49(53,54)55)28-57(23-9-22-56-47(59)61-30-45-42-16-7-3-12-38(42)39-13-4-8-17-43(39)45)27-31-18-20-33(21-19-31)46(58)60-29-44-40-14-5-1-10-36(40)37-11-2-6-15-41(37)44/h1-8,10-21,24-26,44-45H,9,22-23,27-30H2,(H,56,59).
What are the key properties of 9H-fluoren-9-ylmethyl 4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]methyl]benzoate?
9H-fluoren-9-ylmethyl 4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]methyl]benzoate has a molecular weight of 834.86 g/mol, XLogP of 11.62, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]methyl]benzoate is sourced from PubChem (CID 71521523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).