N-(3,6-dichloro-9H-xanthen-9-yl)-2-oxo-5-propyl-6-(trifluoromethyl)piperidine-3-carboxamide

C23H21Cl2F3N2O3 — CID 171903594

IUPACN-(3,6-dichloro-9H-xanthen-9-yl)-2-oxo-5-propyl-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESCCCC1CC(C(=O)NC2c3ccc(Cl)cc3Oc3cc(Cl)ccc32)C(=O)NC1C(F)(F)F
InChIInChI=1S/C23H21Cl2F3N2O3/c1-2-3-11-8-16(22(32)30-20(11)23(26,27)28)21(31)29-19-14-6-4-12(24)9-17(14)33-18-10-13(25)5-7-15(18)19/h4-7,9-11,16,19-20H,2-3,8H2,1H3,(H,29,31)(H,30,32)
InChIKeyQRLTVIPJKPWIPR-UHFFFAOYSA-N
MW501.33 g/mol
LogP5.79
Rot. Bonds4

About N-(3,6-dichloro-9H-xanthen-9-yl)-2-oxo-5-propyl-6-(trifluoromethyl)piperidine-3-carboxamide

N-(3,6-dichloro-9H-xanthen-9-yl)-2-oxo-5-propyl-6-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 171903594) has the molecular formula C23H21Cl2F3N2O3 and a molecular weight of 501.33 g/mol. Its IUPAC name is N-(3,6-dichloro-9H-xanthen-9-yl)-2-oxo-5-propyl-6-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(3,6-dichloro-9H-xanthen-9-yl)-2-oxo-5-propyl-6-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID171903594
Molecular FormulaC23H21Cl2F3N2O3
Molecular Weight501.33 g/mol
Exact Mass500.09
IUPAC NameN-(3,6-dichloro-9H-xanthen-9-yl)-2-oxo-5-propyl-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESCCCC1CC(C(=O)NC2c3ccc(Cl)cc3Oc3cc(Cl)ccc32)C(=O)NC1C(F)(F)F
InChIInChI=1S/C23H21Cl2F3N2O3/c1-2-3-11-8-16(22(32)30-20(11)23(26,27)28)21(31)29-19-14-6-4-12(24)9-17(14)33-18-10-13(25)5-7-15(18)19/h4-7,9-11,16,19-20H,2-3,8H2,1H3,(H,29,31)(H,30,32)
InChIKeyQRLTVIPJKPWIPR-UHFFFAOYSA-N
XLogP5.79
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.33
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,6-dichloro-9H-xanthen-9-yl)-2-oxo-5-propyl-6-(trifluoromethyl)piperidine-3-carboxamide?
The IUPAC name of N-(3,6-dichloro-9H-xanthen-9-yl)-2-oxo-5-propyl-6-(trifluoromethyl)piperidine-3-carboxamide (CID 171903594) is N-(3,6-dichloro-9H-xanthen-9-yl)-2-oxo-5-propyl-6-(trifluoromethyl)piperidine-3-carboxamide.
What is the SMILES notation for N-(3,6-dichloro-9H-xanthen-9-yl)-2-oxo-5-propyl-6-(trifluoromethyl)piperidine-3-carboxamide?
The canonical SMILES for N-(3,6-dichloro-9H-xanthen-9-yl)-2-oxo-5-propyl-6-(trifluoromethyl)piperidine-3-carboxamide is CCCC1CC(C(=O)NC2c3ccc(Cl)cc3Oc3cc(Cl)ccc32)C(=O)NC1C(F)(F)F.
What is the InChIKey of N-(3,6-dichloro-9H-xanthen-9-yl)-2-oxo-5-propyl-6-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is QRLTVIPJKPWIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2F3N2O3/c1-2-3-11-8-16(22(32)30-20(11)23(26,27)28)21(31)29-19-14-6-4-12(24)9-17(14)33-18-10-13(25)5-7-15(18)19/h4-7,9-11,16,19-20H,2-3,8H2,1H3,(H,29,31)(H,30,32).
What are the key properties of N-(3,6-dichloro-9H-xanthen-9-yl)-2-oxo-5-propyl-6-(trifluoromethyl)piperidine-3-carboxamide?
N-(3,6-dichloro-9H-xanthen-9-yl)-2-oxo-5-propyl-6-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 501.33 g/mol, XLogP of 5.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,6-dichloro-9H-xanthen-9-yl)-2-oxo-5-propyl-6-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 171903594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).