9-[4-(3-benzamidopyrrolidin-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

C31H32F3N3O2 — CID 18944318

IUPAC9-[4-(3-benzamidopyrrolidin-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)C1)c1ccccc1
InChIInChI=1S/C31H32F3N3O2/c32-31(33,34)21-35-29(39)30(26-14-6-4-12-24(26)25-13-5-7-15-27(25)30)17-8-9-18-37-19-16-23(20-37)36-28(38)22-10-2-1-3-11-22/h1-7,10-15,23H,8-9,16-21H2,(H,35,39)(H,36,38)
InChIKeyFIKPCPAXYYHARE-UHFFFAOYSA-N
MW535.61 g/mol
LogP5.31
Rot. Bonds9

About 9-[4-(3-benzamidopyrrolidin-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

9-[4-(3-benzamidopyrrolidin-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (PubChem CID 18944318) has the molecular formula C31H32F3N3O2 and a molecular weight of 535.61 g/mol. Its IUPAC name is 9-[4-(3-benzamidopyrrolidin-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

Molecular Properties

Compound Name9-[4-(3-benzamidopyrrolidin-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
PubChem CID18944318
Molecular FormulaC31H32F3N3O2
Molecular Weight535.61 g/mol
Exact Mass535.24
IUPAC Name9-[4-(3-benzamidopyrrolidin-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)C1)c1ccccc1
InChIInChI=1S/C31H32F3N3O2/c32-31(33,34)21-35-29(39)30(26-14-6-4-12-24(26)25-13-5-7-15-27(25)30)17-8-9-18-37-19-16-23(20-37)36-28(38)22-10-2-1-3-11-22/h1-7,10-15,23H,8-9,16-21H2,(H,35,39)(H,36,38)
InChIKeyFIKPCPAXYYHARE-UHFFFAOYSA-N
XLogP5.31
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.61
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(3-benzamidopyrrolidin-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The IUPAC name of 9-[4-(3-benzamidopyrrolidin-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (CID 18944318) is 9-[4-(3-benzamidopyrrolidin-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.
What is the SMILES notation for 9-[4-(3-benzamidopyrrolidin-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The canonical SMILES for 9-[4-(3-benzamidopyrrolidin-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)C1)c1ccccc1.
What is the InChIKey of 9-[4-(3-benzamidopyrrolidin-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The InChIKey is FIKPCPAXYYHARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N3O2/c32-31(33,34)21-35-29(39)30(26-14-6-4-12-24(26)25-13-5-7-15-27(25)30)17-8-9-18-37-19-16-23(20-37)36-28(38)22-10-2-1-3-11-22/h1-7,10-15,23H,8-9,16-21H2,(H,35,39)(H,36,38).
What are the key properties of 9-[4-(3-benzamidopyrrolidin-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
9-[4-(3-benzamidopyrrolidin-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide has a molecular weight of 535.61 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(3-benzamidopyrrolidin-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is sourced from PubChem (CID 18944318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).