[9-[4-[4-(8-hydroxyquinolin-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate

C33H33F3N4O3 — CID 70141174

IUPAC[9-[4-[4-(8-hydroxyquinolin-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate
SMILESO=C(NCC(F)(F)F)OC1(CCCCN2CCN(c3ccc4cccc(O)c4n3)CC2)c2ccccc2-c2ccccc21
InChIInChI=1S/C33H33F3N4O3/c34-33(35,36)22-37-31(42)43-32(26-11-3-1-9-24(26)25-10-2-4-12-27(25)32)16-5-6-17-39-18-20-40(21-19-39)29-15-14-23-8-7-13-28(41)30(23)38-29/h1-4,7-15,41H,5-6,16-22H2,(H,37,42)
InChIKeyFLVCEAQZKDAMNX-UHFFFAOYSA-N
MW590.65 g/mol
LogP6.45
Rot. Bonds8

About [9-[4-[4-(8-hydroxyquinolin-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate

[9-[4-[4-(8-hydroxyquinolin-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 70141174) has the molecular formula C33H33F3N4O3 and a molecular weight of 590.65 g/mol. Its IUPAC name is [9-[4-[4-(8-hydroxyquinolin-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Name[9-[4-[4-(8-hydroxyquinolin-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate
PubChem CID70141174
Molecular FormulaC33H33F3N4O3
Molecular Weight590.65 g/mol
Exact Mass590.25
IUPAC Name[9-[4-[4-(8-hydroxyquinolin-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate
SMILESO=C(NCC(F)(F)F)OC1(CCCCN2CCN(c3ccc4cccc(O)c4n3)CC2)c2ccccc2-c2ccccc21
InChIInChI=1S/C33H33F3N4O3/c34-33(35,36)22-37-31(42)43-32(26-11-3-1-9-24(26)25-10-2-4-12-27(25)32)16-5-6-17-39-18-20-40(21-19-39)29-15-14-23-8-7-13-28(41)30(23)38-29/h1-4,7-15,41H,5-6,16-22H2,(H,37,42)
InChIKeyFLVCEAQZKDAMNX-UHFFFAOYSA-N
XLogP6.45
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.65
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-(8-hydroxyquinolin-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of [9-[4-[4-(8-hydroxyquinolin-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate (CID 70141174) is [9-[4-[4-(8-hydroxyquinolin-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for [9-[4-[4-(8-hydroxyquinolin-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for [9-[4-[4-(8-hydroxyquinolin-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate is O=C(NCC(F)(F)F)OC1(CCCCN2CCN(c3ccc4cccc(O)c4n3)CC2)c2ccccc2-c2ccccc21.
What is the InChIKey of [9-[4-[4-(8-hydroxyquinolin-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is FLVCEAQZKDAMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N4O3/c34-33(35,36)22-37-31(42)43-32(26-11-3-1-9-24(26)25-10-2-4-12-27(25)32)16-5-6-17-39-18-20-40(21-19-39)29-15-14-23-8-7-13-28(41)30(23)38-29/h1-4,7-15,41H,5-6,16-22H2,(H,37,42).
What are the key properties of [9-[4-[4-(8-hydroxyquinolin-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate?
[9-[4-[4-(8-hydroxyquinolin-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 590.65 g/mol, XLogP of 6.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[4-[4-(8-hydroxyquinolin-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 70141174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).