N-(2-chloro-9H-xanthen-9-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide

C20H16ClF3N2O3 — CID 171903640

IUPACN-(2-chloro-9H-xanthen-9-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESO=C(NC1c2ccccc2Oc2ccc(Cl)cc21)C1CCC(C(F)(F)F)NC1=O
InChIInChI=1S/C20H16ClF3N2O3/c21-10-5-7-15-13(9-10)17(11-3-1-2-4-14(11)29-15)26-19(28)12-6-8-16(20(22,23)24)25-18(12)27/h1-5,7,9,12,16-17H,6,8H2,(H,25,27)(H,26,28)
InChIKeyFSMDLENJBZMXOW-UHFFFAOYSA-N
MW424.81 g/mol
LogP4.11
Rot. Bonds2

About N-(2-chloro-9H-xanthen-9-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide

N-(2-chloro-9H-xanthen-9-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 171903640) has the molecular formula C20H16ClF3N2O3 and a molecular weight of 424.81 g/mol. Its IUPAC name is N-(2-chloro-9H-xanthen-9-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-9H-xanthen-9-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID171903640
Molecular FormulaC20H16ClF3N2O3
Molecular Weight424.81 g/mol
Exact Mass424.08
IUPAC NameN-(2-chloro-9H-xanthen-9-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESO=C(NC1c2ccccc2Oc2ccc(Cl)cc21)C1CCC(C(F)(F)F)NC1=O
InChIInChI=1S/C20H16ClF3N2O3/c21-10-5-7-15-13(9-10)17(11-3-1-2-4-14(11)29-15)26-19(28)12-6-8-16(20(22,23)24)25-18(12)27/h1-5,7,9,12,16-17H,6,8H2,(H,25,27)(H,26,28)
InChIKeyFSMDLENJBZMXOW-UHFFFAOYSA-N
XLogP4.11
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.81
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-(2-chloro-9H-xanthen-9-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide 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 N-(2-chloro-9H-xanthen-9-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The IUPAC name of N-(2-chloro-9H-xanthen-9-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide (CID 171903640) is N-(2-chloro-9H-xanthen-9-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide.
What is the SMILES notation for N-(2-chloro-9H-xanthen-9-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The canonical SMILES for N-(2-chloro-9H-xanthen-9-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide is O=C(NC1c2ccccc2Oc2ccc(Cl)cc21)C1CCC(C(F)(F)F)NC1=O.
What is the InChIKey of N-(2-chloro-9H-xanthen-9-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is FSMDLENJBZMXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N2O3/c21-10-5-7-15-13(9-10)17(11-3-1-2-4-14(11)29-15)26-19(28)12-6-8-16(20(22,23)24)25-18(12)27/h1-5,7,9,12,16-17H,6,8H2,(H,25,27)(H,26,28).
What are the key properties of N-(2-chloro-9H-xanthen-9-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
N-(2-chloro-9H-xanthen-9-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 424.81 g/mol, XLogP of 4.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-9H-xanthen-9-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 171903640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).