2,6-difluoro-N-[2-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]benzamide

C19H14F5N5O — CID 133352853

IUPAC2,6-difluoro-N-[2-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]benzamide
SMILESO=C(NCCNc1cc(C(F)(F)F)nc(-c2ccncc2)n1)c1c(F)cccc1F
InChIInChI=1S/C19H14F5N5O/c20-12-2-1-3-13(21)16(12)18(30)27-9-8-26-15-10-14(19(22,23)24)28-17(29-15)11-4-6-25-7-5-11/h1-7,10H,8-9H2,(H,27,30)(H,26,28,29)
InChIKeyRBZWSQQUWCJSRJ-UHFFFAOYSA-N
MW423.35 g/mol
LogP3.68
Rot. Bonds6

About 2,6-difluoro-N-[2-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]benzamide

2,6-difluoro-N-[2-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]benzamide (PubChem CID 133352853) has the molecular formula C19H14F5N5O and a molecular weight of 423.35 g/mol. Its IUPAC name is 2,6-difluoro-N-[2-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[2-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]benzamide
PubChem CID133352853
Molecular FormulaC19H14F5N5O
Molecular Weight423.35 g/mol
Exact Mass423.11
IUPAC Name2,6-difluoro-N-[2-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]benzamide
SMILESO=C(NCCNc1cc(C(F)(F)F)nc(-c2ccncc2)n1)c1c(F)cccc1F
InChIInChI=1S/C19H14F5N5O/c20-12-2-1-3-13(21)16(12)18(30)27-9-8-26-15-10-14(19(22,23)24)28-17(29-15)11-4-6-25-7-5-11/h1-7,10H,8-9H2,(H,27,30)(H,26,28,29)
InChIKeyRBZWSQQUWCJSRJ-UHFFFAOYSA-N
XLogP3.68
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.35
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(2,6-difluorophenyl)-2-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethanol
CID 100625958
N-[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-2,6-difluorobenzamide
CID 56805454
N-[2-(5-bromofuran-2-yl)ethyl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-amine
CID 133375052
N,N-dimethyl-4-[[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzenesulfonamide
CID 133317467
2-chloro-6-fluoro-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzamide
CID 56700402
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-amine
CID 133385618
1-[3-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 133366559
N-cyclopent-3-en-1-yl-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-amine
CID 133362287
2,6-difluoro-N-[2-[(4-methylpyrimidin-2-yl)amino]ethyl]benzamide
CID 133310012
2-chloro-N-[2-[(2,6-difluorobenzoyl)amino]ethyl]pyridine-4-carboxamide
CID 56805447
2-[[6-phenyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]acetic acid
CID 139886551
N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2,6-difluorobenzamide
CID 60556332

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[2-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[2-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]benzamide (CID 133352853) is 2,6-difluoro-N-[2-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[2-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[2-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]benzamide is O=C(NCCNc1cc(C(F)(F)F)nc(-c2ccncc2)n1)c1c(F)cccc1F.
What is the InChIKey of 2,6-difluoro-N-[2-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]benzamide?
The InChIKey is RBZWSQQUWCJSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F5N5O/c20-12-2-1-3-13(21)16(12)18(30)27-9-8-26-15-10-14(19(22,23)24)28-17(29-15)11-4-6-25-7-5-11/h1-7,10H,8-9H2,(H,27,30)(H,26,28,29).
What are the key properties of 2,6-difluoro-N-[2-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]benzamide?
2,6-difluoro-N-[2-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]benzamide has a molecular weight of 423.35 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[2-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]benzamide is sourced from PubChem (CID 133352853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).