N-ethyl-9-[4-[4-[2-[(3-fluorophenyl)methyl]-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]butyl]fluorene-9-carboxamide

C39H41FN4O2 — CID 22180579

IUPACN-ethyl-9-[4-[4-[2-[(3-fluorophenyl)methyl]-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]butyl]fluorene-9-carboxamide
SMILESCCNC(=O)C1(CCCCN2CCN(c3ccc4c(c3)C(=O)N(Cc3cccc(F)c3)C4)CC2)c2ccccc2-c2ccccc21
InChIInChI=1S/C39H41FN4O2/c1-2-41-38(46)39(35-14-5-3-12-32(35)33-13-4-6-15-36(33)39)18-7-8-19-42-20-22-43(23-21-42)31-17-16-29-27-44(37(45)34(29)25-31)26-28-10-9-11-30(40)24-28/h3-6,9-17,24-25H,2,7-8,18-23,26-27H2,1H3,(H,41,46)
InChIKeyVTAIJTZYMRZSKT-UHFFFAOYSA-N
MW616.78 g/mol
LogP6.38
Rot. Bonds10

About N-ethyl-9-[4-[4-[2-[(3-fluorophenyl)methyl]-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]butyl]fluorene-9-carboxamide

N-ethyl-9-[4-[4-[2-[(3-fluorophenyl)methyl]-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]butyl]fluorene-9-carboxamide (PubChem CID 22180579) has the molecular formula C39H41FN4O2 and a molecular weight of 616.78 g/mol. Its IUPAC name is N-ethyl-9-[4-[4-[2-[(3-fluorophenyl)methyl]-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]butyl]fluorene-9-carboxamide.

Molecular Properties

Compound NameN-ethyl-9-[4-[4-[2-[(3-fluorophenyl)methyl]-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]butyl]fluorene-9-carboxamide
PubChem CID22180579
Molecular FormulaC39H41FN4O2
Molecular Weight616.78 g/mol
Exact Mass616.32
IUPAC NameN-ethyl-9-[4-[4-[2-[(3-fluorophenyl)methyl]-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]butyl]fluorene-9-carboxamide
SMILESCCNC(=O)C1(CCCCN2CCN(c3ccc4c(c3)C(=O)N(Cc3cccc(F)c3)C4)CC2)c2ccccc2-c2ccccc21
InChIInChI=1S/C39H41FN4O2/c1-2-41-38(46)39(35-14-5-3-12-32(35)33-13-4-6-15-36(33)39)18-7-8-19-42-20-22-43(23-21-42)31-17-16-29-27-44(37(45)34(29)25-31)26-28-10-9-11-30(40)24-28/h3-6,9-17,24-25H,2,7-8,18-23,26-27H2,1H3,(H,41,46)
InChIKeyVTAIJTZYMRZSKT-UHFFFAOYSA-N
XLogP6.38
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.78
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

9-[3-[4-[2-[(3-fluorophenyl)methyl]-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]propyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide
CID 22180444
9-[4-[4-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-7-yl)piperazin-1-yl]butyl]-N-ethylthioxanthene-9-carboxamide
CID 22180592
N-ethyl-9-[3-[4-[2-(oxan-2-ylmethyl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]propyl]thioxanthene-9-carboxamide
CID 22180398
9-[3-[4-(2-cyclohexyl-1-oxo-3,4-dihydroisoquinolin-7-yl)piperazin-1-yl]propyl]-N-ethylxanthene-9-carboxamide
CID 22180416
9-[4-(4-phenylpiperazin-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 15475487
N-[(4-fluorophenyl)methyl]-9-[4-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]butyl]fluorene-9-carboxamide
CID 22640125
9-[4-[4-(4-aminophenyl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide;hydrochloride
CID 22640107
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
9-[3-[4-[3-oxo-2-(1-phenylethyl)-1H-isoindol-5-yl]piperazin-1-yl]propyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide
CID 22180635
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-[2-(oxan-2-ylmethyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide
CID 22180231

Frequently Asked Questions

What is the IUPAC name of N-ethyl-9-[4-[4-[2-[(3-fluorophenyl)methyl]-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]butyl]fluorene-9-carboxamide?
The IUPAC name of N-ethyl-9-[4-[4-[2-[(3-fluorophenyl)methyl]-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]butyl]fluorene-9-carboxamide (CID 22180579) is N-ethyl-9-[4-[4-[2-[(3-fluorophenyl)methyl]-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]butyl]fluorene-9-carboxamide.
What is the SMILES notation for N-ethyl-9-[4-[4-[2-[(3-fluorophenyl)methyl]-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]butyl]fluorene-9-carboxamide?
The canonical SMILES for N-ethyl-9-[4-[4-[2-[(3-fluorophenyl)methyl]-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]butyl]fluorene-9-carboxamide is CCNC(=O)C1(CCCCN2CCN(c3ccc4c(c3)C(=O)N(Cc3cccc(F)c3)C4)CC2)c2ccccc2-c2ccccc21.
What is the InChIKey of N-ethyl-9-[4-[4-[2-[(3-fluorophenyl)methyl]-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]butyl]fluorene-9-carboxamide?
The InChIKey is VTAIJTZYMRZSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41FN4O2/c1-2-41-38(46)39(35-14-5-3-12-32(35)33-13-4-6-15-36(33)39)18-7-8-19-42-20-22-43(23-21-42)31-17-16-29-27-44(37(45)34(29)25-31)26-28-10-9-11-30(40)24-28/h3-6,9-17,24-25H,2,7-8,18-23,26-27H2,1H3,(H,41,46).
What are the key properties of N-ethyl-9-[4-[4-[2-[(3-fluorophenyl)methyl]-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]butyl]fluorene-9-carboxamide?
N-ethyl-9-[4-[4-[2-[(3-fluorophenyl)methyl]-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]butyl]fluorene-9-carboxamide has a molecular weight of 616.78 g/mol, XLogP of 6.38, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-9-[4-[4-[2-[(3-fluorophenyl)methyl]-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]butyl]fluorene-9-carboxamide is sourced from PubChem (CID 22180579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).