9-[4-(3-benzamidopyrrolidin-1-yl)butyl]-3,6-difluoro-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

C31H30F5N3O2 — CID 18944305

IUPAC9-[4-(3-benzamidopyrrolidin-1-yl)butyl]-3,6-difluoro-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccc(F)cc3-c3cc(F)ccc32)C1)c1ccccc1
InChIInChI=1S/C31H30F5N3O2/c32-21-8-10-26-24(16-21)25-17-22(33)9-11-27(25)30(26,29(41)37-19-31(34,35)36)13-4-5-14-39-15-12-23(18-39)38-28(40)20-6-2-1-3-7-20/h1-3,6-11,16-17,23H,4-5,12-15,18-19H2,(H,37,41)(H,38,40)
InChIKeyDQSDZENRDGHDGG-UHFFFAOYSA-N
MW571.59 g/mol
LogP5.58
Rot. Bonds9

About 9-[4-(3-benzamidopyrrolidin-1-yl)butyl]-3,6-difluoro-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

9-[4-(3-benzamidopyrrolidin-1-yl)butyl]-3,6-difluoro-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (PubChem CID 18944305) has the molecular formula C31H30F5N3O2 and a molecular weight of 571.59 g/mol. Its IUPAC name is 9-[4-(3-benzamidopyrrolidin-1-yl)butyl]-3,6-difluoro-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

Molecular Properties

Compound Name9-[4-(3-benzamidopyrrolidin-1-yl)butyl]-3,6-difluoro-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
PubChem CID18944305
Molecular FormulaC31H30F5N3O2
Molecular Weight571.59 g/mol
Exact Mass571.23
IUPAC Name9-[4-(3-benzamidopyrrolidin-1-yl)butyl]-3,6-difluoro-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccc(F)cc3-c3cc(F)ccc32)C1)c1ccccc1
InChIInChI=1S/C31H30F5N3O2/c32-21-8-10-26-24(16-21)25-17-22(33)9-11-27(25)30(26,29(41)37-19-31(34,35)36)13-4-5-14-39-15-12-23(18-39)38-28(40)20-6-2-1-3-7-20/h1-3,6-11,16-17,23H,4-5,12-15,18-19H2,(H,37,41)(H,38,40)
InChIKeyDQSDZENRDGHDGG-UHFFFAOYSA-N
XLogP5.58
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.59
LogP ≤ 55.58
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]-3,6-difluoro-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The IUPAC name of 9-[4-(3-benzamidopyrrolidin-1-yl)butyl]-3,6-difluoro-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (CID 18944305) is 9-[4-(3-benzamidopyrrolidin-1-yl)butyl]-3,6-difluoro-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.
What is the SMILES notation for 9-[4-(3-benzamidopyrrolidin-1-yl)butyl]-3,6-difluoro-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The canonical SMILES for 9-[4-(3-benzamidopyrrolidin-1-yl)butyl]-3,6-difluoro-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccc(F)cc3-c3cc(F)ccc32)C1)c1ccccc1.
What is the InChIKey of 9-[4-(3-benzamidopyrrolidin-1-yl)butyl]-3,6-difluoro-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The InChIKey is DQSDZENRDGHDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F5N3O2/c32-21-8-10-26-24(16-21)25-17-22(33)9-11-27(25)30(26,29(41)37-19-31(34,35)36)13-4-5-14-39-15-12-23(18-39)38-28(40)20-6-2-1-3-7-20/h1-3,6-11,16-17,23H,4-5,12-15,18-19H2,(H,37,41)(H,38,40).
What are the key properties of 9-[4-(3-benzamidopyrrolidin-1-yl)butyl]-3,6-difluoro-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
9-[4-(3-benzamidopyrrolidin-1-yl)butyl]-3,6-difluoro-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide has a molecular weight of 571.59 g/mol, XLogP of 5.58, 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]-3,6-difluoro-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is sourced from PubChem (CID 18944305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).