N-[2-(azetidin-3-yl)-9H-xanthen-9-yl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide

C23H22F3N3O3 — CID 171903885

IUPACN-[2-(azetidin-3-yl)-9H-xanthen-9-yl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESO=C(NC1c2ccccc2Oc2ccc(C3CNC3)cc21)C1CCC(C(F)(F)F)NC1=O
InChIInChI=1S/C23H22F3N3O3/c24-23(25,26)19-8-6-15(21(30)28-19)22(31)29-20-14-3-1-2-4-17(14)32-18-7-5-12(9-16(18)20)13-10-27-11-13/h1-5,7,9,13,15,19-20,27H,6,8,10-11H2,(H,28,30)(H,29,31)
InChIKeyQJEWUELDVFGZHA-UHFFFAOYSA-N
MW445.44 g/mol
LogP3.14
Rot. Bonds3

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

N-[2-(azetidin-3-yl)-9H-xanthen-9-yl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 171903885) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is N-[2-(azetidin-3-yl)-9H-xanthen-9-yl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(azetidin-3-yl)-9H-xanthen-9-yl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID171903885
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC NameN-[2-(azetidin-3-yl)-9H-xanthen-9-yl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESO=C(NC1c2ccccc2Oc2ccc(C3CNC3)cc21)C1CCC(C(F)(F)F)NC1=O
InChIInChI=1S/C23H22F3N3O3/c24-23(25,26)19-8-6-15(21(30)28-19)22(31)29-20-14-3-1-2-4-17(14)32-18-7-5-12(9-16(18)20)13-10-27-11-13/h1-5,7,9,13,15,19-20,27H,6,8,10-11H2,(H,28,30)(H,29,31)
InChIKeyQJEWUELDVFGZHA-UHFFFAOYSA-N
XLogP3.14
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-oxo-N-(2-prop-2-enyl-9H-xanthen-9-yl)-6-(trifluoromethyl)piperidine-3-carboxamide
CID 171903894
N-(1-fluoro-9H-xanthen-9-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
CID 171903611
N-[(1R,4S)-4-amino-6-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
CID 171904115
N-(5-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
CID 171904083
2-oxo-N-[phenyl-(4-piperidin-4-ylphenyl)methyl]-6-(trifluoromethyl)piperidine-3-carboxamide
CID 171903661
N-(7-methyl-1,2,3,4-tetrahydroquinolin-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
CID 171904031
N-(6-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
CID 171903990
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
CID 120944954
N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
CID 112829490
(3S,6R)-N-(4-methylcyclohexyl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
CID 39907738
2-[[2-oxo-6-(trifluoromethyl)piperidine-3-carbonyl]amino]acetic acid
CID 119350377
2-hydroxy-N-(9H-xanthen-9-yl)cyclopentane-1-carboxamide
CID 110014439

Frequently Asked Questions

What is the IUPAC name of N-[2-(azetidin-3-yl)-9H-xanthen-9-yl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The IUPAC name of N-[2-(azetidin-3-yl)-9H-xanthen-9-yl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide (CID 171903885) is N-[2-(azetidin-3-yl)-9H-xanthen-9-yl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[2-(azetidin-3-yl)-9H-xanthen-9-yl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The canonical SMILES for N-[2-(azetidin-3-yl)-9H-xanthen-9-yl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide is O=C(NC1c2ccccc2Oc2ccc(C3CNC3)cc21)C1CCC(C(F)(F)F)NC1=O.
What is the InChIKey of N-[2-(azetidin-3-yl)-9H-xanthen-9-yl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is QJEWUELDVFGZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c24-23(25,26)19-8-6-15(21(30)28-19)22(31)29-20-14-3-1-2-4-17(14)32-18-7-5-12(9-16(18)20)13-10-27-11-13/h1-5,7,9,13,15,19-20,27H,6,8,10-11H2,(H,28,30)(H,29,31).
What are the key properties of N-[2-(azetidin-3-yl)-9H-xanthen-9-yl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
N-[2-(azetidin-3-yl)-9H-xanthen-9-yl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 445.44 g/mol, XLogP of 3.14, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azetidin-3-yl)-9H-xanthen-9-yl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 171903885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).