N-butyl-1-[3-(3-oxo-1H-isoindol-2-yl)pyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide

C32H32F3N3O2 — CID 67655668

IUPACN-butyl-1-[3-(3-oxo-1H-isoindol-2-yl)pyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide
SMILESCCCCN(CC(F)(F)F)C(=O)C1c2ccccc2-c2cccc(N3CCC(N4Cc5ccccc5C4=O)C3)c21
InChIInChI=1S/C32H32F3N3O2/c1-2-3-16-37(20-32(33,34)35)31(40)29-26-12-7-6-11-24(26)25-13-8-14-27(28(25)29)36-17-15-22(19-36)38-18-21-9-4-5-10-23(21)30(38)39/h4-14,22,29H,2-3,15-20H2,1H3
InChIKeyIGPVZAYBCGPOPA-UHFFFAOYSA-N
MW547.62 g/mol
LogP6.22
Rot. Bonds7

About N-butyl-1-[3-(3-oxo-1H-isoindol-2-yl)pyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide

N-butyl-1-[3-(3-oxo-1H-isoindol-2-yl)pyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide (PubChem CID 67655668) has the molecular formula C32H32F3N3O2 and a molecular weight of 547.62 g/mol. Its IUPAC name is N-butyl-1-[3-(3-oxo-1H-isoindol-2-yl)pyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide.

Molecular Properties

Compound NameN-butyl-1-[3-(3-oxo-1H-isoindol-2-yl)pyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide
PubChem CID67655668
Molecular FormulaC32H32F3N3O2
Molecular Weight547.62 g/mol
Exact Mass547.24
IUPAC NameN-butyl-1-[3-(3-oxo-1H-isoindol-2-yl)pyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide
SMILESCCCCN(CC(F)(F)F)C(=O)C1c2ccccc2-c2cccc(N3CCC(N4Cc5ccccc5C4=O)C3)c21
InChIInChI=1S/C32H32F3N3O2/c1-2-3-16-37(20-32(33,34)35)31(40)29-26-12-7-6-11-24(26)25-13-8-14-27(28(25)29)36-17-15-22(19-36)38-18-21-9-4-5-10-23(21)30(38)39/h4-14,22,29H,2-3,15-20H2,1H3
InChIKeyIGPVZAYBCGPOPA-UHFFFAOYSA-N
XLogP6.22
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.62
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-butyl-1-[3-(3-oxo-1H-isoindol-2-yl)pyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide?
The IUPAC name of N-butyl-1-[3-(3-oxo-1H-isoindol-2-yl)pyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide (CID 67655668) is N-butyl-1-[3-(3-oxo-1H-isoindol-2-yl)pyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide.
What is the SMILES notation for N-butyl-1-[3-(3-oxo-1H-isoindol-2-yl)pyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide?
The canonical SMILES for N-butyl-1-[3-(3-oxo-1H-isoindol-2-yl)pyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide is CCCCN(CC(F)(F)F)C(=O)C1c2ccccc2-c2cccc(N3CCC(N4Cc5ccccc5C4=O)C3)c21.
What is the InChIKey of N-butyl-1-[3-(3-oxo-1H-isoindol-2-yl)pyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide?
The InChIKey is IGPVZAYBCGPOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N3O2/c1-2-3-16-37(20-32(33,34)35)31(40)29-26-12-7-6-11-24(26)25-13-8-14-27(28(25)29)36-17-15-22(19-36)38-18-21-9-4-5-10-23(21)30(38)39/h4-14,22,29H,2-3,15-20H2,1H3.
What are the key properties of N-butyl-1-[3-(3-oxo-1H-isoindol-2-yl)pyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide?
N-butyl-1-[3-(3-oxo-1H-isoindol-2-yl)pyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide has a molecular weight of 547.62 g/mol, XLogP of 6.22, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-[3-(3-oxo-1H-isoindol-2-yl)pyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide is sourced from PubChem (CID 67655668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).