N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-fluoro-4-nitrobenzamide

C17H16F3N5O3 — CID 170950149

IUPACN-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-fluoro-4-nitrobenzamide
SMILESCc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2F)nc(N2CCC(F)(F)CC2)n1
InChIInChI=1S/C17H16F3N5O3/c1-10-8-14(23-16(21-10)24-6-4-17(19,20)5-7-24)22-15(26)12-3-2-11(25(27)28)9-13(12)18/h2-3,8-9H,4-7H2,1H3,(H,21,22,23,26)
InChIKeyQPPCVADHIQFUKR-UHFFFAOYSA-N
MW395.34 g/mol
LogP3.32
Rot. Bonds4

About N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-fluoro-4-nitrobenzamide

N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-fluoro-4-nitrobenzamide (PubChem CID 170950149) has the molecular formula C17H16F3N5O3 and a molecular weight of 395.34 g/mol. Its IUPAC name is N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-fluoro-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-fluoro-4-nitrobenzamide
PubChem CID170950149
Molecular FormulaC17H16F3N5O3
Molecular Weight395.34 g/mol
Exact Mass395.12
IUPAC NameN-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-fluoro-4-nitrobenzamide
SMILESCc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2F)nc(N2CCC(F)(F)CC2)n1
InChIInChI=1S/C17H16F3N5O3/c1-10-8-14(23-16(21-10)24-6-4-17(19,20)5-7-24)22-15(26)12-3-2-11(25(27)28)9-13(12)18/h2-3,8-9H,4-7H2,1H3,(H,21,22,23,26)
InChIKeyQPPCVADHIQFUKR-UHFFFAOYSA-N
XLogP3.32
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-fluoro-6-(4-methylpiperidin-1-yl)-4-nitrobenzamide
CID 170950062
N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-fluoro-6-[(1S,6S)-6-methyl-3-azabicyclo[4.2.0]octan-3-yl]-4-nitrobenzamide
CID 170950058
4-bromo-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)benzamide
CID 170950059
4-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-methylpyrimidine-5-carboxamide
CID 162616513
2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(1-hydroxypropan-2-ylsulfanyl)benzamide
CID 147970166
2-[4-(difluoromethyl)piperidin-1-yl]-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-methylbenzamide;ethane
CID 170950282
2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-fluoro-4-methylpiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(methylsulfonimidoyl)benzamide
CID 154956005
2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[[(2S)-2-hydroxypropyl]sulfonylamino]benzamide
CID 154609157
2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(1R,2R)-2-hydroxycyclopentyl]sulfonylbenzamide
CID 154609149
2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-iodobenzamide;2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoic acid;2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-amine
CID 157264484
N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfamoyl)-2-[(1R,6R)-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl]benzamide
CID 170950117
(2-chloro-4-nitrophenyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 121031743

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-fluoro-4-nitrobenzamide?
The IUPAC name of N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-fluoro-4-nitrobenzamide (CID 170950149) is N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-fluoro-4-nitrobenzamide.
What is the SMILES notation for N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-fluoro-4-nitrobenzamide?
The canonical SMILES for N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-fluoro-4-nitrobenzamide is Cc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2F)nc(N2CCC(F)(F)CC2)n1.
What is the InChIKey of N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-fluoro-4-nitrobenzamide?
The InChIKey is QPPCVADHIQFUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O3/c1-10-8-14(23-16(21-10)24-6-4-17(19,20)5-7-24)22-15(26)12-3-2-11(25(27)28)9-13(12)18/h2-3,8-9H,4-7H2,1H3,(H,21,22,23,26).
What are the key properties of N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-fluoro-4-nitrobenzamide?
N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-fluoro-4-nitrobenzamide has a molecular weight of 395.34 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-fluoro-4-nitrobenzamide is sourced from PubChem (CID 170950149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).