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

C26H28F3N3O4 — CID 171903827

IUPACN-(1,6-dimethyl-9H-xanthen-9-yl)-5-morpholin-4-yl-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESCc1ccc2c(c1)Oc1cccc(C)c1C2NC(=O)C1CC(N2CCOCC2)C(C(F)(F)F)NC1=O
InChIInChI=1S/C26H28F3N3O4/c1-14-6-7-16-20(12-14)36-19-5-3-4-15(2)21(19)22(16)30-24(33)17-13-18(32-8-10-35-11-9-32)23(26(27,28)29)31-25(17)34/h3-7,12,17-18,22-23H,8-11,13H2,1-2H3,(H,30,33)(H,31,34)
InChIKeyJLBUDGZTBWVIKJ-UHFFFAOYSA-N
MW503.52 g/mol
LogP3.38
Rot. Bonds3

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

N-(1,6-dimethyl-9H-xanthen-9-yl)-5-morpholin-4-yl-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 171903827) has the molecular formula C26H28F3N3O4 and a molecular weight of 503.52 g/mol. Its IUPAC name is N-(1,6-dimethyl-9H-xanthen-9-yl)-5-morpholin-4-yl-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,6-dimethyl-9H-xanthen-9-yl)-5-morpholin-4-yl-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID171903827
Molecular FormulaC26H28F3N3O4
Molecular Weight503.52 g/mol
Exact Mass503.20
IUPAC NameN-(1,6-dimethyl-9H-xanthen-9-yl)-5-morpholin-4-yl-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESCc1ccc2c(c1)Oc1cccc(C)c1C2NC(=O)C1CC(N2CCOCC2)C(C(F)(F)F)NC1=O
InChIInChI=1S/C26H28F3N3O4/c1-14-6-7-16-20(12-14)36-19-5-3-4-15(2)21(19)22(16)30-24(33)17-13-18(32-8-10-35-11-9-32)23(26(27,28)29)31-25(17)34/h3-7,12,17-18,22-23H,8-11,13H2,1-2H3,(H,30,33)(H,31,34)
InChIKeyJLBUDGZTBWVIKJ-UHFFFAOYSA-N
XLogP3.38
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.52
LogP ≤ 53.38
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-(1,6-dimethyl-9H-xanthen-9-yl)-5-morpholin-4-yl-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The IUPAC name of N-(1,6-dimethyl-9H-xanthen-9-yl)-5-morpholin-4-yl-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide (CID 171903827) is N-(1,6-dimethyl-9H-xanthen-9-yl)-5-morpholin-4-yl-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide.
What is the SMILES notation for N-(1,6-dimethyl-9H-xanthen-9-yl)-5-morpholin-4-yl-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The canonical SMILES for N-(1,6-dimethyl-9H-xanthen-9-yl)-5-morpholin-4-yl-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide is Cc1ccc2c(c1)Oc1cccc(C)c1C2NC(=O)C1CC(N2CCOCC2)C(C(F)(F)F)NC1=O.
What is the InChIKey of N-(1,6-dimethyl-9H-xanthen-9-yl)-5-morpholin-4-yl-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is JLBUDGZTBWVIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O4/c1-14-6-7-16-20(12-14)36-19-5-3-4-15(2)21(19)22(16)30-24(33)17-13-18(32-8-10-35-11-9-32)23(26(27,28)29)31-25(17)34/h3-7,12,17-18,22-23H,8-11,13H2,1-2H3,(H,30,33)(H,31,34).
What are the key properties of N-(1,6-dimethyl-9H-xanthen-9-yl)-5-morpholin-4-yl-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
N-(1,6-dimethyl-9H-xanthen-9-yl)-5-morpholin-4-yl-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 503.52 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,6-dimethyl-9H-xanthen-9-yl)-5-morpholin-4-yl-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 171903827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).