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

C27H30F3N3O3 — CID 171903829

IUPACN-(1,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-piperidin-1-yl-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESCc1ccc2c(c1)Oc1cccc(C)c1C2NC(=O)C1CC(N2CCCCC2)C(C(F)(F)F)NC1=O
InChIInChI=1S/C27H30F3N3O3/c1-15-9-10-17-21(13-15)36-20-8-6-7-16(2)22(20)23(17)31-25(34)18-14-19(33-11-4-3-5-12-33)24(27(28,29)30)32-26(18)35/h6-10,13,18-19,23-24H,3-5,11-12,14H2,1-2H3,(H,31,34)(H,32,35)
InChIKeyLHFCSPAQSIMXOD-UHFFFAOYSA-N
MW501.55 g/mol
LogP4.54
Rot. Bonds3

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

N-(1,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-piperidin-1-yl-6-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 171903829) has the molecular formula C27H30F3N3O3 and a molecular weight of 501.55 g/mol. Its IUPAC name is N-(1,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-piperidin-1-yl-6-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-piperidin-1-yl-6-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID171903829
Molecular FormulaC27H30F3N3O3
Molecular Weight501.55 g/mol
Exact Mass501.22
IUPAC NameN-(1,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-piperidin-1-yl-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESCc1ccc2c(c1)Oc1cccc(C)c1C2NC(=O)C1CC(N2CCCCC2)C(C(F)(F)F)NC1=O
InChIInChI=1S/C27H30F3N3O3/c1-15-9-10-17-21(13-15)36-20-8-6-7-16(2)22(20)23(17)31-25(34)18-14-19(33-11-4-3-5-12-33)24(27(28,29)30)32-26(18)35/h6-10,13,18-19,23-24H,3-5,11-12,14H2,1-2H3,(H,31,34)(H,32,35)
InChIKeyLHFCSPAQSIMXOD-UHFFFAOYSA-N
XLogP4.54
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.55
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-2-oxo-5-piperidin-1-yl-6-(trifluoromethyl)piperidine-3-carboxamide?
The IUPAC name of N-(1,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-piperidin-1-yl-6-(trifluoromethyl)piperidine-3-carboxamide (CID 171903829) is N-(1,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-piperidin-1-yl-6-(trifluoromethyl)piperidine-3-carboxamide.
What is the SMILES notation for N-(1,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-piperidin-1-yl-6-(trifluoromethyl)piperidine-3-carboxamide?
The canonical SMILES for N-(1,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-piperidin-1-yl-6-(trifluoromethyl)piperidine-3-carboxamide is Cc1ccc2c(c1)Oc1cccc(C)c1C2NC(=O)C1CC(N2CCCCC2)C(C(F)(F)F)NC1=O.
What is the InChIKey of N-(1,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-piperidin-1-yl-6-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is LHFCSPAQSIMXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3O3/c1-15-9-10-17-21(13-15)36-20-8-6-7-16(2)22(20)23(17)31-25(34)18-14-19(33-11-4-3-5-12-33)24(27(28,29)30)32-26(18)35/h6-10,13,18-19,23-24H,3-5,11-12,14H2,1-2H3,(H,31,34)(H,32,35).
What are the key properties of N-(1,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-piperidin-1-yl-6-(trifluoromethyl)piperidine-3-carboxamide?
N-(1,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-piperidin-1-yl-6-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 501.55 g/mol, XLogP of 4.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-piperidin-1-yl-6-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 171903829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).