benzyl N-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]-N-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexyl]carbamate

C47H43F6N3O4 — CID 22891424

IUPACbenzyl N-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]-N-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexyl]carbamate
SMILESO=C(NC1CCC(N(CCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)C(=O)OCc2ccccc2)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C47H43F6N3O4/c48-46(49,50)30-54-43(58)45(40-17-8-6-14-37(40)38-15-7-9-18-41(38)45)27-10-28-56(44(59)60-29-31-11-2-1-3-12-31)35-25-23-34(24-26-35)55-42(57)39-16-5-4-13-36(39)32-19-21-33(22-20-32)47(51,52)53/h1-9,11-22,34-35H,10,23-30H2,(H,54,58)(H,55,57)
InChIKeyVKJQKTFZOQLHFK-UHFFFAOYSA-N
MW827.87 g/mol
LogP10.48
Rot. Bonds12

About benzyl N-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]-N-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexyl]carbamate

benzyl N-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]-N-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexyl]carbamate (PubChem CID 22891424) has the molecular formula C47H43F6N3O4 and a molecular weight of 827.87 g/mol. Its IUPAC name is benzyl N-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]-N-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]-N-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexyl]carbamate
PubChem CID22891424
Molecular FormulaC47H43F6N3O4
Molecular Weight827.87 g/mol
Exact Mass827.32
IUPAC Namebenzyl N-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]-N-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexyl]carbamate
SMILESO=C(NC1CCC(N(CCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)C(=O)OCc2ccccc2)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C47H43F6N3O4/c48-46(49,50)30-54-43(58)45(40-17-8-6-14-37(40)38-15-7-9-18-41(38)45)27-10-28-56(44(59)60-29-31-11-2-1-3-12-31)35-25-23-34(24-26-35)55-42(57)39-16-5-4-13-36(39)32-19-21-33(22-20-32)47(51,52)53/h1-9,11-22,34-35H,10,23-30H2,(H,54,58)(H,55,57)
InChIKeyVKJQKTFZOQLHFK-UHFFFAOYSA-N
XLogP10.48
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.87
LogP ≤ 510.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]-N-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexyl]carbamate?
The IUPAC name of benzyl N-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]-N-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexyl]carbamate (CID 22891424) is benzyl N-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]-N-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]-N-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]-N-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexyl]carbamate is O=C(NC1CCC(N(CCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)C(=O)OCc2ccccc2)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of benzyl N-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]-N-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexyl]carbamate?
The InChIKey is VKJQKTFZOQLHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H43F6N3O4/c48-46(49,50)30-54-43(58)45(40-17-8-6-14-37(40)38-15-7-9-18-41(38)45)27-10-28-56(44(59)60-29-31-11-2-1-3-12-31)35-25-23-34(24-26-35)55-42(57)39-16-5-4-13-36(39)32-19-21-33(22-20-32)47(51,52)53/h1-9,11-22,34-35H,10,23-30H2,(H,54,58)(H,55,57).
What are the key properties of benzyl N-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]-N-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexyl]carbamate?
benzyl N-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]-N-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexyl]carbamate has a molecular weight of 827.87 g/mol, XLogP of 10.48, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]-N-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 22891424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).