N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide

C12H8F4N4O — CID 122489027

IUPACN-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide
SMILESO=CNCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F
InChIInChI=1S/C12H8F4N4O/c13-9-5-18-10(1-7(9)2-17-6-21)8-3-19-11(20-4-8)12(14,15)16/h1,3-6H,2H2,(H,17,21)
InChIKeyXVBYPHBUBHGNEX-UHFFFAOYSA-N
MW300.22 g/mol
LogP1.94
Rot. Bonds4

About N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide

N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide (PubChem CID 122489027) has the molecular formula C12H8F4N4O and a molecular weight of 300.22 g/mol. Its IUPAC name is N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide.

Molecular Properties

Compound NameN-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide
PubChem CID122489027
Molecular FormulaC12H8F4N4O
Molecular Weight300.22 g/mol
Exact Mass300.06
IUPAC NameN-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide
SMILESO=CNCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F
InChIInChI=1S/C12H8F4N4O/c13-9-5-18-10(1-7(9)2-17-6-21)8-3-19-11(20-4-8)12(14,15)16/h1,3-6H,2H2,(H,17,21)
InChIKeyXVBYPHBUBHGNEX-UHFFFAOYSA-N
XLogP1.94
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.22
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethylpyrrolidine;N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide
CID 145136742
N-[[5-hydroxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide
CID 145136522
N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate
CID 154502435
N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide;(2R,5S)-1-(4-fluorophenyl)sulfonyl-2,5-dimethylpyrrolidine
CID 145136645
N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]ethenamine
CID 167095431
tert-butyl 2,5-dimethylpyrrolidine-1-carboxylate;N-[[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide
CID 145136444
(2S,5R)-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 137409504
1-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-N-methylmethanamine
CID 162613421
N-[[5-fluoro-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-4-pyridinyl]methyl]formamide
CID 145136530
N-[[5-methoxy-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]formamide
CID 139563976
4-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-3-carbaldehyde;ethane
CID 145136375
(2R,5S)-1-(4-fluorophenyl)sulfonyl-2,5-dimethylpyrrolidine;N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]formamide
CID 145136751

Frequently Asked Questions

What is the IUPAC name of N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide?
The IUPAC name of N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide (CID 122489027) is N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide.
What is the SMILES notation for N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide?
The canonical SMILES for N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide is O=CNCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F.
What is the InChIKey of N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide?
The InChIKey is XVBYPHBUBHGNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F4N4O/c13-9-5-18-10(1-7(9)2-17-6-21)8-3-19-11(20-4-8)12(14,15)16/h1,3-6H,2H2,(H,17,21).
What are the key properties of N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide?
N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide has a molecular weight of 300.22 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide is sourced from PubChem (CID 122489027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).