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

C26H25F3N4O3 — CID 155464792

IUPACN-(3,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-piperazin-1-yl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCc1ccc2c(c1)Oc1cc(C)ccc1C2NC(=O)c1cc(N2CCNCC2)c(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C26H25F3N4O3/c1-14-3-5-16-20(11-14)36-21-12-15(2)4-6-17(21)22(16)31-24(34)18-13-19(33-9-7-30-8-10-33)23(26(27,28)29)32-25(18)35/h3-6,11-13,22,30H,7-10H2,1-2H3,(H,31,34)(H,32,35)
InChIKeyFIGKIQZLPOANBF-UHFFFAOYSA-N
MW498.51 g/mol
LogP4.05
Rot. Bonds3

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

N-(3,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-piperazin-1-yl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 155464792) has the molecular formula C26H25F3N4O3 and a molecular weight of 498.51 g/mol. Its IUPAC name is N-(3,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-piperazin-1-yl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-piperazin-1-yl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID155464792
Molecular FormulaC26H25F3N4O3
Molecular Weight498.51 g/mol
Exact Mass498.19
IUPAC NameN-(3,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-piperazin-1-yl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCc1ccc2c(c1)Oc1cc(C)ccc1C2NC(=O)c1cc(N2CCNCC2)c(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C26H25F3N4O3/c1-14-3-5-16-20(11-14)36-21-12-15(2)4-6-17(21)22(16)31-24(34)18-13-19(33-9-7-30-8-10-33)23(26(27,28)29)32-25(18)35/h3-6,11-13,22,30H,7-10H2,1-2H3,(H,31,34)(H,32,35)
InChIKeyFIGKIQZLPOANBF-UHFFFAOYSA-N
XLogP4.05
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-piperazin-1-yl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of N-(3,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-piperazin-1-yl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 155464792) is N-(3,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-piperazin-1-yl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-(3,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-piperazin-1-yl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for N-(3,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-piperazin-1-yl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is Cc1ccc2c(c1)Oc1cc(C)ccc1C2NC(=O)c1cc(N2CCNCC2)c(C(F)(F)F)[nH]c1=O.
What is the InChIKey of N-(3,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-piperazin-1-yl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is FIGKIQZLPOANBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O3/c1-14-3-5-16-20(11-14)36-21-12-15(2)4-6-17(21)22(16)31-24(34)18-13-19(33-9-7-30-8-10-33)23(26(27,28)29)32-25(18)35/h3-6,11-13,22,30H,7-10H2,1-2H3,(H,31,34)(H,32,35).
What are the key properties of N-(3,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-piperazin-1-yl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
N-(3,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-piperazin-1-yl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 498.51 g/mol, XLogP of 4.05, 3 rotatable bonds, 3 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)-2-oxo-5-piperazin-1-yl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 155464792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).