[9-[4-(4-quinazolin-2-ylpiperazin-1-yl)butyl]xanthen-9-yl] N-(2,2,2-trifluoroethyl)carbamate

C32H32F3N5O3 — CID 70144189

IUPAC[9-[4-(4-quinazolin-2-ylpiperazin-1-yl)butyl]xanthen-9-yl] N-(2,2,2-trifluoroethyl)carbamate
SMILESO=C(NCC(F)(F)F)OC1(CCCCN2CCN(c3ncc4ccccc4n3)CC2)c2ccccc2Oc2ccccc21
InChIInChI=1S/C32H32F3N5O3/c33-32(34,35)22-37-30(41)43-31(24-10-2-5-13-27(24)42-28-14-6-3-11-25(28)31)15-7-8-16-39-17-19-40(20-18-39)29-36-21-23-9-1-4-12-26(23)38-29/h1-6,9-14,21H,7-8,15-20,22H2,(H,37,41)
InChIKeySDXSUOKVSYWGKB-UHFFFAOYSA-N
MW591.63 g/mol
LogP6.26
Rot. Bonds8

About [9-[4-(4-quinazolin-2-ylpiperazin-1-yl)butyl]xanthen-9-yl] N-(2,2,2-trifluoroethyl)carbamate

[9-[4-(4-quinazolin-2-ylpiperazin-1-yl)butyl]xanthen-9-yl] N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 70144189) has the molecular formula C32H32F3N5O3 and a molecular weight of 591.63 g/mol. Its IUPAC name is [9-[4-(4-quinazolin-2-ylpiperazin-1-yl)butyl]xanthen-9-yl] N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Name[9-[4-(4-quinazolin-2-ylpiperazin-1-yl)butyl]xanthen-9-yl] N-(2,2,2-trifluoroethyl)carbamate
PubChem CID70144189
Molecular FormulaC32H32F3N5O3
Molecular Weight591.63 g/mol
Exact Mass591.25
IUPAC Name[9-[4-(4-quinazolin-2-ylpiperazin-1-yl)butyl]xanthen-9-yl] N-(2,2,2-trifluoroethyl)carbamate
SMILESO=C(NCC(F)(F)F)OC1(CCCCN2CCN(c3ncc4ccccc4n3)CC2)c2ccccc2Oc2ccccc21
InChIInChI=1S/C32H32F3N5O3/c33-32(34,35)22-37-30(41)43-31(24-10-2-5-13-27(24)42-28-14-6-3-11-25(28)31)15-7-8-16-39-17-19-40(20-18-39)29-36-21-23-9-1-4-12-26(23)38-29/h1-6,9-14,21H,7-8,15-20,22H2,(H,37,41)
InChIKeySDXSUOKVSYWGKB-UHFFFAOYSA-N
XLogP6.26
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.63
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [9-[4-(4-quinazolin-2-ylpiperazin-1-yl)butyl]xanthen-9-yl] N-(2,2,2-trifluoroethyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [9-[4-(4-quinazolin-2-ylpiperazin-1-yl)butyl]xanthen-9-yl] N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of [9-[4-(4-quinazolin-2-ylpiperazin-1-yl)butyl]xanthen-9-yl] N-(2,2,2-trifluoroethyl)carbamate (CID 70144189) is [9-[4-(4-quinazolin-2-ylpiperazin-1-yl)butyl]xanthen-9-yl] N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for [9-[4-(4-quinazolin-2-ylpiperazin-1-yl)butyl]xanthen-9-yl] N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for [9-[4-(4-quinazolin-2-ylpiperazin-1-yl)butyl]xanthen-9-yl] N-(2,2,2-trifluoroethyl)carbamate is O=C(NCC(F)(F)F)OC1(CCCCN2CCN(c3ncc4ccccc4n3)CC2)c2ccccc2Oc2ccccc21.
What is the InChIKey of [9-[4-(4-quinazolin-2-ylpiperazin-1-yl)butyl]xanthen-9-yl] N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is SDXSUOKVSYWGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N5O3/c33-32(34,35)22-37-30(41)43-31(24-10-2-5-13-27(24)42-28-14-6-3-11-25(28)31)15-7-8-16-39-17-19-40(20-18-39)29-36-21-23-9-1-4-12-26(23)38-29/h1-6,9-14,21H,7-8,15-20,22H2,(H,37,41).
What are the key properties of [9-[4-(4-quinazolin-2-ylpiperazin-1-yl)butyl]xanthen-9-yl] N-(2,2,2-trifluoroethyl)carbamate?
[9-[4-(4-quinazolin-2-ylpiperazin-1-yl)butyl]xanthen-9-yl] N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 591.63 g/mol, XLogP of 6.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[4-(4-quinazolin-2-ylpiperazin-1-yl)butyl]xanthen-9-yl] N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 70144189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).