N,N'-bis(pyrimidin-2-ylmethyl)-N,N'-bis[4-(trifluoromethyl)pyridine-3-carbonyl]oxamide

C26H16F6N8O4 — CID 162568031

IUPACN,N'-bis(pyrimidin-2-ylmethyl)-N,N'-bis[4-(trifluoromethyl)pyridine-3-carbonyl]oxamide
SMILESO=C(C(=O)N(Cc1ncccn1)C(=O)c1cnccc1C(F)(F)F)N(Cc1ncccn1)C(=O)c1cnccc1C(F)(F)F
InChIInChI=1S/C26H16F6N8O4/c27-25(28,29)17-3-9-33-11-15(17)21(41)39(13-19-35-5-1-6-36-19)23(43)24(44)40(14-20-37-7-2-8-38-20)22(42)16-12-34-10-4-18(16)26(30,31)32/h1-12H,13-14H2
InChIKeyJVRWFGUGZKQIFT-UHFFFAOYSA-N
MW618.45 g/mol
LogP3.13
Rot. Bonds6

About N,N'-bis(pyrimidin-2-ylmethyl)-N,N'-bis[4-(trifluoromethyl)pyridine-3-carbonyl]oxamide

N,N'-bis(pyrimidin-2-ylmethyl)-N,N'-bis[4-(trifluoromethyl)pyridine-3-carbonyl]oxamide (PubChem CID 162568031) has the molecular formula C26H16F6N8O4 and a molecular weight of 618.45 g/mol. Its IUPAC name is N,N'-bis(pyrimidin-2-ylmethyl)-N,N'-bis[4-(trifluoromethyl)pyridine-3-carbonyl]oxamide.

Molecular Properties

Compound NameN,N'-bis(pyrimidin-2-ylmethyl)-N,N'-bis[4-(trifluoromethyl)pyridine-3-carbonyl]oxamide
PubChem CID162568031
Molecular FormulaC26H16F6N8O4
Molecular Weight618.45 g/mol
Exact Mass618.12
IUPAC NameN,N'-bis(pyrimidin-2-ylmethyl)-N,N'-bis[4-(trifluoromethyl)pyridine-3-carbonyl]oxamide
SMILESO=C(C(=O)N(Cc1ncccn1)C(=O)c1cnccc1C(F)(F)F)N(Cc1ncccn1)C(=O)c1cnccc1C(F)(F)F
InChIInChI=1S/C26H16F6N8O4/c27-25(28,29)17-3-9-33-11-15(17)21(41)39(13-19-35-5-1-6-36-19)23(43)24(44)40(14-20-37-7-2-8-38-20)22(42)16-12-34-10-4-18(16)26(30,31)32/h1-12H,13-14H2
InChIKeyJVRWFGUGZKQIFT-UHFFFAOYSA-N
XLogP3.13
TPSA152.10 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.45
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

bis[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 151901684
N-(2,6-diethylphenyl)-N-methyl-4-(trifluoromethyl)pyridine-3-carboxamide
CID 2727017
ethane;1-[4-(trifluoromethyl)-3-pyridinyl]ethanone
CID 142909767
N-[(2-chloro-3-pyridinyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide
CID 87746830
pyridin-3-yl-[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 102707532
2-(methylamino)-1-[4-(trifluoromethyl)-3-pyridinyl]ethanone
CID 102709315
(2,6-difluorophenyl)-[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 102707666
(2-methoxy-3-pyridinyl)-[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 102709642
2-(2-fluorophenyl)-1-[4-(trifluoromethyl)-3-pyridinyl]ethanone
CID 102707559
N-(2-chloro-6-methylphenyl)-N-ethyl-4-(trifluoromethyl)pyridine-3-carboxamide
CID 2727007
4-(trifluoromethyl)-N-trimethylsilylpyridine-3-carboxamide
CID 170555219
2-[2-(aminomethyl)phenyl]-1-[4-(trifluoromethyl)-3-pyridinyl]ethanone
CID 102709433

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(pyrimidin-2-ylmethyl)-N,N'-bis[4-(trifluoromethyl)pyridine-3-carbonyl]oxamide?
The IUPAC name of N,N'-bis(pyrimidin-2-ylmethyl)-N,N'-bis[4-(trifluoromethyl)pyridine-3-carbonyl]oxamide (CID 162568031) is N,N'-bis(pyrimidin-2-ylmethyl)-N,N'-bis[4-(trifluoromethyl)pyridine-3-carbonyl]oxamide.
What is the SMILES notation for N,N'-bis(pyrimidin-2-ylmethyl)-N,N'-bis[4-(trifluoromethyl)pyridine-3-carbonyl]oxamide?
The canonical SMILES for N,N'-bis(pyrimidin-2-ylmethyl)-N,N'-bis[4-(trifluoromethyl)pyridine-3-carbonyl]oxamide is O=C(C(=O)N(Cc1ncccn1)C(=O)c1cnccc1C(F)(F)F)N(Cc1ncccn1)C(=O)c1cnccc1C(F)(F)F.
What is the InChIKey of N,N'-bis(pyrimidin-2-ylmethyl)-N,N'-bis[4-(trifluoromethyl)pyridine-3-carbonyl]oxamide?
The InChIKey is JVRWFGUGZKQIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F6N8O4/c27-25(28,29)17-3-9-33-11-15(17)21(41)39(13-19-35-5-1-6-36-19)23(43)24(44)40(14-20-37-7-2-8-38-20)22(42)16-12-34-10-4-18(16)26(30,31)32/h1-12H,13-14H2.
What are the key properties of N,N'-bis(pyrimidin-2-ylmethyl)-N,N'-bis[4-(trifluoromethyl)pyridine-3-carbonyl]oxamide?
N,N'-bis(pyrimidin-2-ylmethyl)-N,N'-bis[4-(trifluoromethyl)pyridine-3-carbonyl]oxamide has a molecular weight of 618.45 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(pyrimidin-2-ylmethyl)-N,N'-bis[4-(trifluoromethyl)pyridine-3-carbonyl]oxamide is sourced from PubChem (CID 162568031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).