2-(3-benzamidopyrrolidin-1-yl)-1-butyl-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide

C31H32F3N3O2 — CID 67656104

IUPAC2-(3-benzamidopyrrolidin-1-yl)-1-butyl-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide
SMILESCCCCc1c(N2CCC(NC(=O)c3ccccc3)C2)ccc2c1C(C(=O)NCC(F)(F)F)c1ccccc1-2
InChIInChI=1S/C31H32F3N3O2/c1-2-3-11-25-26(37-17-16-21(18-37)36-29(38)20-9-5-4-6-10-20)15-14-24-22-12-7-8-13-23(22)28(27(24)25)30(39)35-19-31(32,33)34/h4-10,12-15,21,28H,2-3,11,16-19H2,1H3,(H,35,39)(H,36,38)
InChIKeyWEZUVIKYJJWPBA-UHFFFAOYSA-N
MW535.61 g/mol
LogP5.83
Rot. Bonds8

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

2-(3-benzamidopyrrolidin-1-yl)-1-butyl-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide (PubChem CID 67656104) has the molecular formula C31H32F3N3O2 and a molecular weight of 535.61 g/mol. Its IUPAC name is 2-(3-benzamidopyrrolidin-1-yl)-1-butyl-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide.

Molecular Properties

Compound Name2-(3-benzamidopyrrolidin-1-yl)-1-butyl-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide
PubChem CID67656104
Molecular FormulaC31H32F3N3O2
Molecular Weight535.61 g/mol
Exact Mass535.24
IUPAC Name2-(3-benzamidopyrrolidin-1-yl)-1-butyl-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide
SMILESCCCCc1c(N2CCC(NC(=O)c3ccccc3)C2)ccc2c1C(C(=O)NCC(F)(F)F)c1ccccc1-2
InChIInChI=1S/C31H32F3N3O2/c1-2-3-11-25-26(37-17-16-21(18-37)36-29(38)20-9-5-4-6-10-20)15-14-24-22-12-7-8-13-23(22)28(27(24)25)30(39)35-19-31(32,33)34/h4-10,12-15,21,28H,2-3,11,16-19H2,1H3,(H,35,39)(H,36,38)
InChIKeyWEZUVIKYJJWPBA-UHFFFAOYSA-N
XLogP5.83
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.61
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-benzamidopyrrolidin-1-yl)-1-butyl-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide?
The IUPAC name of 2-(3-benzamidopyrrolidin-1-yl)-1-butyl-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide (CID 67656104) is 2-(3-benzamidopyrrolidin-1-yl)-1-butyl-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide.
What is the SMILES notation for 2-(3-benzamidopyrrolidin-1-yl)-1-butyl-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide?
The canonical SMILES for 2-(3-benzamidopyrrolidin-1-yl)-1-butyl-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide is CCCCc1c(N2CCC(NC(=O)c3ccccc3)C2)ccc2c1C(C(=O)NCC(F)(F)F)c1ccccc1-2.
What is the InChIKey of 2-(3-benzamidopyrrolidin-1-yl)-1-butyl-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide?
The InChIKey is WEZUVIKYJJWPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N3O2/c1-2-3-11-25-26(37-17-16-21(18-37)36-29(38)20-9-5-4-6-10-20)15-14-24-22-12-7-8-13-23(22)28(27(24)25)30(39)35-19-31(32,33)34/h4-10,12-15,21,28H,2-3,11,16-19H2,1H3,(H,35,39)(H,36,38).
What are the key properties of 2-(3-benzamidopyrrolidin-1-yl)-1-butyl-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide?
2-(3-benzamidopyrrolidin-1-yl)-1-butyl-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide has a molecular weight of 535.61 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzamidopyrrolidin-1-yl)-1-butyl-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide is sourced from PubChem (CID 67656104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).