9-[4-[4-(4-aminophenyl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide;hydrochloride

C30H34ClF3N4O — CID 22640107

IUPAC9-[4-[4-(4-aminophenyl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide;hydrochloride
SMILESCl.Nc1ccc(N2CCN(CCCCC3(C(=O)NCC(F)(F)F)c4ccccc4-c4ccccc43)CC2)cc1
InChIInChI=1S/C30H33F3N4O.ClH/c31-30(32,33)21-35-28(38)29(26-9-3-1-7-24(26)25-8-2-4-10-27(25)29)15-5-6-16-36-17-19-37(20-18-36)23-13-11-22(34)12-14-23;/h1-4,7-14H,5-6,15-21,34H2,(H,35,38);1H
InChIKeyVVYYUZPOUYRSJB-UHFFFAOYSA-N
MW559.08 g/mol
LogP5.63
Rot. Bonds8

About 9-[4-[4-(4-aminophenyl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide;hydrochloride

9-[4-[4-(4-aminophenyl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide;hydrochloride (PubChem CID 22640107) has the molecular formula C30H34ClF3N4O and a molecular weight of 559.08 g/mol. Its IUPAC name is 9-[4-[4-(4-aminophenyl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide;hydrochloride.

Molecular Properties

Compound Name9-[4-[4-(4-aminophenyl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide;hydrochloride
PubChem CID22640107
Molecular FormulaC30H34ClF3N4O
Molecular Weight559.08 g/mol
Exact Mass558.24
IUPAC Name9-[4-[4-(4-aminophenyl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide;hydrochloride
SMILESCl.Nc1ccc(N2CCN(CCCCC3(C(=O)NCC(F)(F)F)c4ccccc4-c4ccccc43)CC2)cc1
InChIInChI=1S/C30H33F3N4O.ClH/c31-30(32,33)21-35-28(38)29(26-9-3-1-7-24(26)25-8-2-4-10-27(25)29)15-5-6-16-36-17-19-37(20-18-36)23-13-11-22(34)12-14-23;/h1-4,7-14H,5-6,15-21,34H2,(H,35,38);1H
InChIKeyVVYYUZPOUYRSJB-UHFFFAOYSA-N
XLogP5.63
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.08
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

9-[4-(4-phenylpiperazin-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 15475487
ethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]-2-(trifluoromethyl)benzoate
CID 22180600
ethyl 2-chloro-4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]benzoate
CID 22180630
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-methyl-2-pyridinyl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 22640142
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
9-[4-[4-(6-phenyl-2-pyridinyl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 22640193
ethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)thioxanthen-9-yl]butyl]piperazin-1-yl]benzoate
CID 22180300
9-[4-[4-[(2-hydroxybenzoyl)amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 162576696
9-[4-(4-quinazolin-2-yl-1,4-diazepan-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 22636289
9-[4-[4-(pentanoylamino)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 54156865
ethyl 6-methylidene-5-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]piperazin-1-yl]cyclohexa-2,4-diene-1-carboxylate
CID 86594989

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-(4-aminophenyl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide;hydrochloride?
The IUPAC name of 9-[4-[4-(4-aminophenyl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide;hydrochloride (CID 22640107) is 9-[4-[4-(4-aminophenyl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide;hydrochloride.
What is the SMILES notation for 9-[4-[4-(4-aminophenyl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide;hydrochloride?
The canonical SMILES for 9-[4-[4-(4-aminophenyl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide;hydrochloride is Cl.Nc1ccc(N2CCN(CCCCC3(C(=O)NCC(F)(F)F)c4ccccc4-c4ccccc43)CC2)cc1.
What is the InChIKey of 9-[4-[4-(4-aminophenyl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide;hydrochloride?
The InChIKey is VVYYUZPOUYRSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N4O.ClH/c31-30(32,33)21-35-28(38)29(26-9-3-1-7-24(26)25-8-2-4-10-27(25)29)15-5-6-16-36-17-19-37(20-18-36)23-13-11-22(34)12-14-23;/h1-4,7-14H,5-6,15-21,34H2,(H,35,38);1H.
What are the key properties of 9-[4-[4-(4-aminophenyl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide;hydrochloride?
9-[4-[4-(4-aminophenyl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide;hydrochloride has a molecular weight of 559.08 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-(4-aminophenyl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide;hydrochloride is sourced from PubChem (CID 22640107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).