N-(3,6-dimethyl-9H-xanthen-9-yl)-5-(4-ethylpiperazin-1-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide

C28H33F3N4O3 — CID 171903867

IUPACN-(3,6-dimethyl-9H-xanthen-9-yl)-5-(4-ethylpiperazin-1-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESCCN1CCN(C2CC(C(=O)NC3c4ccc(C)cc4Oc4cc(C)ccc43)C(=O)NC2C(F)(F)F)CC1
InChIInChI=1S/C28H33F3N4O3/c1-4-34-9-11-35(12-10-34)21-15-20(27(37)33-25(21)28(29,30)31)26(36)32-24-18-7-5-16(2)13-22(18)38-23-14-17(3)6-8-19(23)24/h5-8,13-14,20-21,24-25H,4,9-12,15H2,1-3H3,(H,32,36)(H,33,37)
InChIKeyVKDMJHSKPYEMIQ-UHFFFAOYSA-N
MW530.59 g/mol
LogP3.69
Rot. Bonds4

About N-(3,6-dimethyl-9H-xanthen-9-yl)-5-(4-ethylpiperazin-1-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide

N-(3,6-dimethyl-9H-xanthen-9-yl)-5-(4-ethylpiperazin-1-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 171903867) has the molecular formula C28H33F3N4O3 and a molecular weight of 530.59 g/mol. Its IUPAC name is N-(3,6-dimethyl-9H-xanthen-9-yl)-5-(4-ethylpiperazin-1-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(3,6-dimethyl-9H-xanthen-9-yl)-5-(4-ethylpiperazin-1-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID171903867
Molecular FormulaC28H33F3N4O3
Molecular Weight530.59 g/mol
Exact Mass530.25
IUPAC NameN-(3,6-dimethyl-9H-xanthen-9-yl)-5-(4-ethylpiperazin-1-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESCCN1CCN(C2CC(C(=O)NC3c4ccc(C)cc4Oc4cc(C)ccc43)C(=O)NC2C(F)(F)F)CC1
InChIInChI=1S/C28H33F3N4O3/c1-4-34-9-11-35(12-10-34)21-15-20(27(37)33-25(21)28(29,30)31)26(36)32-24-18-7-5-16(2)13-22(18)38-23-14-17(3)6-8-19(23)24/h5-8,13-14,20-21,24-25H,4,9-12,15H2,1-3H3,(H,32,36)(H,33,37)
InChIKeyVKDMJHSKPYEMIQ-UHFFFAOYSA-N
XLogP3.69
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.59
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-dimethyl-9H-xanthen-9-yl)-5-(4-ethylpiperazin-1-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The IUPAC name of N-(3,6-dimethyl-9H-xanthen-9-yl)-5-(4-ethylpiperazin-1-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide (CID 171903867) is N-(3,6-dimethyl-9H-xanthen-9-yl)-5-(4-ethylpiperazin-1-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide.
What is the SMILES notation for N-(3,6-dimethyl-9H-xanthen-9-yl)-5-(4-ethylpiperazin-1-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The canonical SMILES for N-(3,6-dimethyl-9H-xanthen-9-yl)-5-(4-ethylpiperazin-1-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide is CCN1CCN(C2CC(C(=O)NC3c4ccc(C)cc4Oc4cc(C)ccc43)C(=O)NC2C(F)(F)F)CC1.
What is the InChIKey of N-(3,6-dimethyl-9H-xanthen-9-yl)-5-(4-ethylpiperazin-1-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is VKDMJHSKPYEMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N4O3/c1-4-34-9-11-35(12-10-34)21-15-20(27(37)33-25(21)28(29,30)31)26(36)32-24-18-7-5-16(2)13-22(18)38-23-14-17(3)6-8-19(23)24/h5-8,13-14,20-21,24-25H,4,9-12,15H2,1-3H3,(H,32,36)(H,33,37).
What are the key properties of N-(3,6-dimethyl-9H-xanthen-9-yl)-5-(4-ethylpiperazin-1-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
N-(3,6-dimethyl-9H-xanthen-9-yl)-5-(4-ethylpiperazin-1-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 530.59 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,6-dimethyl-9H-xanthen-9-yl)-5-(4-ethylpiperazin-1-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 171903867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).