4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidine-1-carboxylate;9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]-1,9a-dihydrofluorene-9-carboxylic acid

C77H74F9N5O7 — CID 159909912

IUPAC4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidine-1-carboxylate;9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]-1,9a-dihydrofluorene-9-carboxylic acid
SMILESO=C(NC1CCN(C(=O)OCCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1.O=C(NC1CCN(CCCCC2(C(=O)O)c3ccccc3C3=CC=CCC32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C40H37F6N3O4.C37H37F3N2O3/c41-39(42,43)25-47-36(51)38(33-13-5-3-10-30(33)31-11-4-6-14-34(31)38)21-7-8-24-53-37(52)49-22-19-28(20-23-49)48-35(50)32-12-2-1-9-29(32)26-15-17-27(18-16-26)40(44,45)46;38-37(39,40)26-17-15-25(16-18-26)28-9-1-2-12-31(28)34(43)41-27-19-23-42(24-20-27)22-8-7-21-36(35(44)45)32-13-5-3-10-29(32)30-11-4-6-14-33(30)36/h1-6,9-18,28H,7-8,19-25H2,(H,47,51)(H,48,50);1-6,9-13,15-18,27,33H,7-8,14,19-24H2,(H,41,43)(H,44,45)
InChIKeyNXBCPSHOCUURHW-UHFFFAOYSA-N
MW1352.45 g/mol
LogP16.25
Rot. Bonds19

About 4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidine-1-carboxylate;9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]-1,9a-dihydrofluorene-9-carboxylic acid

4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidine-1-carboxylate;9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]-1,9a-dihydrofluorene-9-carboxylic acid (PubChem CID 159909912) has the molecular formula C77H74F9N5O7 and a molecular weight of 1352.45 g/mol. Its IUPAC name is 4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidine-1-carboxylate;9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]-1,9a-dihydrofluorene-9-carboxylic acid.

Molecular Properties

Compound Name4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidine-1-carboxylate;9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]-1,9a-dihydrofluorene-9-carboxylic acid
PubChem CID159909912
Molecular FormulaC77H74F9N5O7
Molecular Weight1352.45 g/mol
Exact Mass1351.54
IUPAC Name4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidine-1-carboxylate;9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]-1,9a-dihydrofluorene-9-carboxylic acid
SMILESO=C(NC1CCN(C(=O)OCCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1.O=C(NC1CCN(CCCCC2(C(=O)O)c3ccccc3C3=CC=CCC32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C40H37F6N3O4.C37H37F3N2O3/c41-39(42,43)25-47-36(51)38(33-13-5-3-10-30(33)31-11-4-6-14-34(31)38)21-7-8-24-53-37(52)49-22-19-28(20-23-49)48-35(50)32-12-2-1-9-29(32)26-15-17-27(18-16-26)40(44,45)46;38-37(39,40)26-17-15-25(16-18-26)28-9-1-2-12-31(28)34(43)41-27-19-23-42(24-20-27)22-8-7-21-36(35(44)45)32-13-5-3-10-29(32)30-11-4-6-14-33(30)36/h1-6,9-18,28H,7-8,19-25H2,(H,47,51)(H,48,50);1-6,9-13,15-18,27,33H,7-8,14,19-24H2,(H,41,43)(H,44,45)
InChIKeyNXBCPSHOCUURHW-UHFFFAOYSA-N
XLogP16.25
TPSA157.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001352.45
LogP ≤ 516.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidine-1-carboxylate;9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]-1,9a-dihydrofluorene-9-carboxylic acid with MolForge

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Related Compounds

9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]-N-[3-[[9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]fluorene-9-carbonyl]amino]propyl]fluorene-9-carboxamide
CID 9812409
9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]-N-[4-[[9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]fluorene-9-carbonyl]amino]butyl]fluorene-9-carboxamide
CID 9812431
N-[2-(9H-fluorene-9-carbonylamino)ethyl]-9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]fluorene-9-carboxamide
CID 9854118
N-[2-[[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperidin-4-yl]-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]ethyl]-9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]fluorene-9-carboxamide
CID 9855236
Lomitapide Impurity 2
CID 9873714
9-[4-[5-(9H-fluorene-9-carbonylamino)pentyl-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]propyl]amino]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 9876313
9-[4-[4-[5-[methyl-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]amino]pentyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 9876813
N-[4-[methyl-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]amino]butyl]-9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]fluorene-9-carboxamide
CID 9898085
N-(2,2,2-trifluoroethyl)-9-[4-[4-[4-[[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperidin-4-yl]-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]butyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]fluorene-9-carboxamide
CID 9898661
9-[4-[4-[5-(9H-fluorene-9-carbonylamino)pentyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 9919477
3-[9-(2,2,2-Trifluoroethylcarbamoyl)fluoren-9-yl]propyl-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexyl]carbamic acid
CID 18409336
9-[3-hydroxy-4-[4-[(4-phenylbenzoyl)amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 19705162

Frequently Asked Questions

What is the IUPAC name of 4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidine-1-carboxylate;9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]-1,9a-dihydrofluorene-9-carboxylic acid?
The IUPAC name of 4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidine-1-carboxylate;9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]-1,9a-dihydrofluorene-9-carboxylic acid (CID 159909912) is 4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidine-1-carboxylate;9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]-1,9a-dihydrofluorene-9-carboxylic acid.
What is the SMILES notation for 4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidine-1-carboxylate;9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]-1,9a-dihydrofluorene-9-carboxylic acid?
The canonical SMILES for 4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidine-1-carboxylate;9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]-1,9a-dihydrofluorene-9-carboxylic acid is O=C(NC1CCN(C(=O)OCCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1.O=C(NC1CCN(CCCCC2(C(=O)O)c3ccccc3C3=CC=CCC32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidine-1-carboxylate;9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]-1,9a-dihydrofluorene-9-carboxylic acid?
The InChIKey is NXBCPSHOCUURHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37F6N3O4.C37H37F3N2O3/c41-39(42,43)25-47-36(51)38(33-13-5-3-10-30(33)31-11-4-6-14-34(31)38)21-7-8-24-53-37(52)49-22-19-28(20-23-49)48-35(50)32-12-2-1-9-29(32)26-15-17-27(18-16-26)40(44,45)46;38-37(39,40)26-17-15-25(16-18-26)28-9-1-2-12-31(28)34(43)41-27-19-23-42(24-20-27)22-8-7-21-36(35(44)45)32-13-5-3-10-29(32)30-11-4-6-14-33(30)36/h1-6,9-18,28H,7-8,19-25H2,(H,47,51)(H,48,50);1-6,9-13,15-18,27,33H,7-8,14,19-24H2,(H,41,43)(H,44,45).
What are the key properties of 4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidine-1-carboxylate;9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]-1,9a-dihydrofluorene-9-carboxylic acid?
4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidine-1-carboxylate;9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]-1,9a-dihydrofluorene-9-carboxylic acid has a molecular weight of 1352.45 g/mol, XLogP of 16.25, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidine-1-carboxylate;9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]-1,9a-dihydrofluorene-9-carboxylic acid is sourced from PubChem (CID 159909912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).