9-[4-[4-[2-(3,4-dichlorophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethanamine

C32H34Cl2F3N3O3 — CID 162621753

IUPAC9-[4-[4-[2-(3,4-dichlorophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethanamine
SMILESNCC(F)(F)F.O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(CCCCC2(C(=O)O)c3ccccc3-c3ccccc32)CC1
InChIInChI=1S/C30H30Cl2N2O3.C2H4F3N/c31-26-12-11-21(19-27(26)32)20-28(35)34-17-15-33(16-18-34)14-6-5-13-30(29(36)37)24-9-3-1-7-22(24)23-8-2-4-10-25(23)30;3-2(4,5)1-6/h1-4,7-12,19H,5-6,13-18,20H2,(H,36,37);1,6H2
InChIKeyPNLUELDEFDFTKQ-UHFFFAOYSA-N
MW636.54 g/mol
LogP6.41
Rot. Bonds8

About 9-[4-[4-[2-(3,4-dichlorophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethanamine

9-[4-[4-[2-(3,4-dichlorophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethanamine (PubChem CID 162621753) has the molecular formula C32H34Cl2F3N3O3 and a molecular weight of 636.54 g/mol. Its IUPAC name is 9-[4-[4-[2-(3,4-dichlorophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethanamine.

Molecular Properties

Compound Name9-[4-[4-[2-(3,4-dichlorophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethanamine
PubChem CID162621753
Molecular FormulaC32H34Cl2F3N3O3
Molecular Weight636.54 g/mol
Exact Mass635.19
IUPAC Name9-[4-[4-[2-(3,4-dichlorophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethanamine
SMILESNCC(F)(F)F.O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(CCCCC2(C(=O)O)c3ccccc3-c3ccccc32)CC1
InChIInChI=1S/C30H30Cl2N2O3.C2H4F3N/c31-26-12-11-21(19-27(26)32)20-28(35)34-17-15-33(16-18-34)14-6-5-13-30(29(36)37)24-9-3-1-7-22(24)23-8-2-4-10-25(23)30;3-2(4,5)1-6/h1-4,7-12,19H,5-6,13-18,20H2,(H,36,37);1,6H2
InChIKeyPNLUELDEFDFTKQ-UHFFFAOYSA-N
XLogP6.41
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.54
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-chlorophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid
CID 141040006
9-[4-[4-[2-(4-bromophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid
CID 141040025
9-[4-[4-[2-(9H-fluoren-4-yl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethylazanide
CID 159911324
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
ethyl 2-chloro-4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]benzoate
CID 22180630
9-[4-[4-(phenylcarbamoyl)-1,4-diazepan-1-yl]butyl]fluorene-9-carboxylic acid
CID 150262037
1-(4-acetylpiperazin-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 112763003
2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone
CID 10422618
9-[4-[4-(4-aminophenyl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide;hydrochloride
CID 22640107
1-[2-(3,4-dichlorophenyl)acetyl]-4-methylpiperidine-4-carboxylic acid
CID 63123688

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-[2-(3,4-dichlorophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethanamine?
The IUPAC name of 9-[4-[4-[2-(3,4-dichlorophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethanamine (CID 162621753) is 9-[4-[4-[2-(3,4-dichlorophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethanamine.
What is the SMILES notation for 9-[4-[4-[2-(3,4-dichlorophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethanamine?
The canonical SMILES for 9-[4-[4-[2-(3,4-dichlorophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethanamine is NCC(F)(F)F.O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(CCCCC2(C(=O)O)c3ccccc3-c3ccccc32)CC1.
What is the InChIKey of 9-[4-[4-[2-(3,4-dichlorophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethanamine?
The InChIKey is PNLUELDEFDFTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2N2O3.C2H4F3N/c31-26-12-11-21(19-27(26)32)20-28(35)34-17-15-33(16-18-34)14-6-5-13-30(29(36)37)24-9-3-1-7-22(24)23-8-2-4-10-25(23)30;3-2(4,5)1-6/h1-4,7-12,19H,5-6,13-18,20H2,(H,36,37);1,6H2.
What are the key properties of 9-[4-[4-[2-(3,4-dichlorophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethanamine?
9-[4-[4-[2-(3,4-dichlorophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethanamine has a molecular weight of 636.54 g/mol, XLogP of 6.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-[2-(3,4-dichlorophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethanamine is sourced from PubChem (CID 162621753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).