9-[4-(3-benzamidopropanoylamino)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

C30H30F3N3O3 — CID 22891220

IUPAC9-[4-(3-benzamidopropanoylamino)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(CCNC(=O)c1ccccc1)NCCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21
InChIInChI=1S/C30H30F3N3O3/c31-30(32,33)20-36-28(39)29(24-14-6-4-12-22(24)23-13-5-7-15-25(23)29)17-8-9-18-34-26(37)16-19-35-27(38)21-10-2-1-3-11-21/h1-7,10-15H,8-9,16-20H2,(H,34,37)(H,35,38)(H,36,39)
InChIKeyWMRXQFZJYHAAIY-UHFFFAOYSA-N
MW537.58 g/mol
LogP4.74
Rot. Bonds11

About 9-[4-(3-benzamidopropanoylamino)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

9-[4-(3-benzamidopropanoylamino)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (PubChem CID 22891220) has the molecular formula C30H30F3N3O3 and a molecular weight of 537.58 g/mol. Its IUPAC name is 9-[4-(3-benzamidopropanoylamino)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

Molecular Properties

Compound Name9-[4-(3-benzamidopropanoylamino)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
PubChem CID22891220
Molecular FormulaC30H30F3N3O3
Molecular Weight537.58 g/mol
Exact Mass537.22
IUPAC Name9-[4-(3-benzamidopropanoylamino)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(CCNC(=O)c1ccccc1)NCCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21
InChIInChI=1S/C30H30F3N3O3/c31-30(32,33)20-36-28(39)29(24-14-6-4-12-22(24)23-13-5-7-15-25(23)29)17-8-9-18-34-26(37)16-19-35-27(38)21-10-2-1-3-11-21/h1-7,10-15H,8-9,16-20H2,(H,34,37)(H,35,38)(H,36,39)
InChIKeyWMRXQFZJYHAAIY-UHFFFAOYSA-N
XLogP4.74
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.58
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,2,2-trifluoroethyl)-9-[4-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoylamino]butyl]fluorene-9-carboxamide
CID 22891473
9-[5-[3-[[hydroxy(phenyl)methyl]amino]propanoylamino]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 147344494
2-benzamido-N-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentyl]pentanediamide
CID 22891072
9-[5-[(3-benzamidocyclohexanecarbonyl)amino]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 22891317
2-amino-N-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentyl]pentanediamide
CID 22891070
2-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]ethyl 4-benzamidopiperidine-1-carboxylate
CID 57148250
N-(2,2,2-trifluoroethyl)-9-[6-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]propyl]amino]hexyl]fluorene-9-carboxamide
CID 20685279
9-[4-(4-phenylpiperazin-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 15475487
9-(5-diethoxyphosphorylpentyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 15428268
9-(4-bromobutyl)-N-(2,2,3,3,3-pentafluoropropyl)fluorene-9-carboxamide
CID 22636275
9-[4-(5-benzamidobenzimidazol-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 18409344
N-[3-oxo-3-(pentylamino)propyl]benzamide
CID 17154443

Frequently Asked Questions

What is the IUPAC name of 9-[4-(3-benzamidopropanoylamino)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The IUPAC name of 9-[4-(3-benzamidopropanoylamino)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (CID 22891220) is 9-[4-(3-benzamidopropanoylamino)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.
What is the SMILES notation for 9-[4-(3-benzamidopropanoylamino)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The canonical SMILES for 9-[4-(3-benzamidopropanoylamino)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is O=C(CCNC(=O)c1ccccc1)NCCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21.
What is the InChIKey of 9-[4-(3-benzamidopropanoylamino)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The InChIKey is WMRXQFZJYHAAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O3/c31-30(32,33)20-36-28(39)29(24-14-6-4-12-22(24)23-13-5-7-15-25(23)29)17-8-9-18-34-26(37)16-19-35-27(38)21-10-2-1-3-11-21/h1-7,10-15H,8-9,16-20H2,(H,34,37)(H,35,38)(H,36,39).
What are the key properties of 9-[4-(3-benzamidopropanoylamino)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
9-[4-(3-benzamidopropanoylamino)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide has a molecular weight of 537.58 g/mol, XLogP of 4.74, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(3-benzamidopropanoylamino)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is sourced from PubChem (CID 22891220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).