9-[4-[4-[2-(9H-fluoren-4-yl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethylazanide

C39H39F3N3O3- — CID 159911324

IUPAC9-[4-[4-[2-(9H-fluoren-4-yl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethylazanide
SMILESO=C(Cc1cccc2c1-c1ccccc1C2)N1CCN(CCCCC2(C(=O)O)c3ccccc3-c3ccccc32)CC1.[NH-]CC(F)(F)F
InChIInChI=1S/C37H36N2O3.C2H3F3N/c40-34(25-28-12-9-11-27-24-26-10-1-2-13-29(26)35(27)28)39-22-20-38(21-23-39)19-8-7-18-37(36(41)42)32-16-5-3-14-30(32)31-15-4-6-17-33(31)37;3-2(4,5)1-6/h1-6,9-17H,7-8,18-25H2,(H,41,42);6H,1H2/q;-1
InChIKeyNXFGIBJOPNNLBS-UHFFFAOYSA-N
MW654.75 g/mol
LogP7.77
Rot. Bonds8

About 9-[4-[4-[2-(9H-fluoren-4-yl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethylazanide

9-[4-[4-[2-(9H-fluoren-4-yl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethylazanide (PubChem CID 159911324) has the molecular formula C39H39F3N3O3- and a molecular weight of 654.75 g/mol. Its IUPAC name is 9-[4-[4-[2-(9H-fluoren-4-yl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethylazanide.

Molecular Properties

Compound Name9-[4-[4-[2-(9H-fluoren-4-yl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethylazanide
PubChem CID159911324
Molecular FormulaC39H39F3N3O3-
Molecular Weight654.75 g/mol
Exact Mass654.29
IUPAC Name9-[4-[4-[2-(9H-fluoren-4-yl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethylazanide
SMILESO=C(Cc1cccc2c1-c1ccccc1C2)N1CCN(CCCCC2(C(=O)O)c3ccccc3-c3ccccc32)CC1.[NH-]CC(F)(F)F
InChIInChI=1S/C37H36N2O3.C2H3F3N/c40-34(25-28-12-9-11-27-24-26-10-1-2-13-29(26)35(27)28)39-22-20-38(21-23-39)19-8-7-18-37(36(41)42)32-16-5-3-14-30(32)31-15-4-6-17-33(31)37;3-2(4,5)1-6/h1-6,9-17H,7-8,18-25H2,(H,41,42);6H,1H2/q;-1
InChIKeyNXFGIBJOPNNLBS-UHFFFAOYSA-N
XLogP7.77
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.75
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-[4-[4-[2-[4-(methoxymethyl)phenyl]acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethanamine
CID 171932095
9-[4-[4-[2-(4-bromophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid
CID 141040025
9-[4-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid
CID 141040006
9-[4-[4-[2-(3,4-dichlorophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethanamine
CID 162621753
9-[4-[4-(2-cyclohexylacetyl)piperazin-1-yl]butyl]fluorene-9-carboxylic acid
CID 174461621
9-[4-(4-phenylpiperazin-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 15475487
9-[4-[4-(phenylcarbamoyl)-1,4-diazepan-1-yl]butyl]fluorene-9-carboxylic acid
CID 150262037
N-(2,2,2-trifluoroethyl)-9-[4-[4-[3-[4-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]butyl]fluorene-9-carboxamide
CID 22640147
9-[4-[4-(6-phenyl-2-pyridinyl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 22640193
9-[4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 22640142
9-[4-[4-(4-aminophenyl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide;hydrochloride
CID 22640107
9-[4-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 22640149

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-[2-(9H-fluoren-4-yl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethylazanide?
The IUPAC name of 9-[4-[4-[2-(9H-fluoren-4-yl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethylazanide (CID 159911324) is 9-[4-[4-[2-(9H-fluoren-4-yl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethylazanide.
What is the SMILES notation for 9-[4-[4-[2-(9H-fluoren-4-yl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethylazanide?
The canonical SMILES for 9-[4-[4-[2-(9H-fluoren-4-yl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethylazanide is O=C(Cc1cccc2c1-c1ccccc1C2)N1CCN(CCCCC2(C(=O)O)c3ccccc3-c3ccccc32)CC1.[NH-]CC(F)(F)F.
What is the InChIKey of 9-[4-[4-[2-(9H-fluoren-4-yl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethylazanide?
The InChIKey is NXFGIBJOPNNLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N2O3.C2H3F3N/c40-34(25-28-12-9-11-27-24-26-10-1-2-13-29(26)35(27)28)39-22-20-38(21-23-39)19-8-7-18-37(36(41)42)32-16-5-3-14-30(32)31-15-4-6-17-33(31)37;3-2(4,5)1-6/h1-6,9-17H,7-8,18-25H2,(H,41,42);6H,1H2/q;-1.
What are the key properties of 9-[4-[4-[2-(9H-fluoren-4-yl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethylazanide?
9-[4-[4-[2-(9H-fluoren-4-yl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethylazanide has a molecular weight of 654.75 g/mol, XLogP of 7.77, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-[2-(9H-fluoren-4-yl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethylazanide is sourced from PubChem (CID 159911324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).