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

C31H30F3N3O3 — CID 18944297

IUPAC9-[4-(3-benzamido-2-oxopyrrolidin-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)C1=O)c1ccccc1
InChIInChI=1S/C31H30F3N3O3/c32-31(33,34)20-35-29(40)30(24-14-6-4-12-22(24)23-13-5-7-15-25(23)30)17-8-9-18-37-19-16-26(28(37)39)36-27(38)21-10-2-1-3-11-21/h1-7,10-15,26H,8-9,16-20H2,(H,35,40)(H,36,38)
InChIKeyBJXLZEDNXXWOHZ-UHFFFAOYSA-N
MW549.59 g/mol
LogP4.83
Rot. Bonds9

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

9-[4-(3-benzamido-2-oxopyrrolidin-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (PubChem CID 18944297) has the molecular formula C31H30F3N3O3 and a molecular weight of 549.59 g/mol. Its IUPAC name is 9-[4-(3-benzamido-2-oxopyrrolidin-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

Molecular Properties

Compound Name9-[4-(3-benzamido-2-oxopyrrolidin-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
PubChem CID18944297
Molecular FormulaC31H30F3N3O3
Molecular Weight549.59 g/mol
Exact Mass549.22
IUPAC Name9-[4-(3-benzamido-2-oxopyrrolidin-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)C1=O)c1ccccc1
InChIInChI=1S/C31H30F3N3O3/c32-31(33,34)20-35-29(40)30(24-14-6-4-12-22(24)23-13-5-7-15-25(23)30)17-8-9-18-37-19-16-26(28(37)39)36-27(38)21-10-2-1-3-11-21/h1-7,10-15,26H,8-9,16-20H2,(H,35,40)(H,36,38)
InChIKeyBJXLZEDNXXWOHZ-UHFFFAOYSA-N
XLogP4.83
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.59
LogP ≤ 54.83
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-benzamido-2-oxopyrrolidin-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The IUPAC name of 9-[4-(3-benzamido-2-oxopyrrolidin-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (CID 18944297) is 9-[4-(3-benzamido-2-oxopyrrolidin-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.
What is the SMILES notation for 9-[4-(3-benzamido-2-oxopyrrolidin-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The canonical SMILES for 9-[4-(3-benzamido-2-oxopyrrolidin-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=O)c1ccccc1.
What is the InChIKey of 9-[4-(3-benzamido-2-oxopyrrolidin-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The InChIKey is BJXLZEDNXXWOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N3O3/c32-31(33,34)20-35-29(40)30(24-14-6-4-12-22(24)23-13-5-7-15-25(23)30)17-8-9-18-37-19-16-26(28(37)39)36-27(38)21-10-2-1-3-11-21/h1-7,10-15,26H,8-9,16-20H2,(H,35,40)(H,36,38).
What are the key properties of 9-[4-(3-benzamido-2-oxopyrrolidin-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
9-[4-(3-benzamido-2-oxopyrrolidin-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide has a molecular weight of 549.59 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(3-benzamido-2-oxopyrrolidin-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is sourced from PubChem (CID 18944297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).