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

C23H27F3N6O3 — CID 170950062

IUPACN-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-fluoro-6-(4-methylpiperidin-1-yl)-4-nitrobenzamide
SMILESCc1cc(NC(=O)c2c(F)cc([N+](=O)[O-])cc2N2CCC(C)CC2)nc(N2CCC(F)(F)CC2)n1
InChIInChI=1S/C23H27F3N6O3/c1-14-3-7-30(8-4-14)18-13-16(32(34)35)12-17(24)20(18)21(33)28-19-11-15(2)27-22(29-19)31-9-5-23(25,26)6-10-31/h11-14H,3-10H2,1-2H3,(H,27,28,29,33)
InChIKeyZILLVCMBKBIQCA-UHFFFAOYSA-N
MW492.50 g/mol
LogP4.56
Rot. Bonds5

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

N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-fluoro-6-(4-methylpiperidin-1-yl)-4-nitrobenzamide (PubChem CID 170950062) has the molecular formula C23H27F3N6O3 and a molecular weight of 492.50 g/mol. Its IUPAC name is N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-fluoro-6-(4-methylpiperidin-1-yl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-fluoro-6-(4-methylpiperidin-1-yl)-4-nitrobenzamide
PubChem CID170950062
Molecular FormulaC23H27F3N6O3
Molecular Weight492.50 g/mol
Exact Mass492.21
IUPAC NameN-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-fluoro-6-(4-methylpiperidin-1-yl)-4-nitrobenzamide
SMILESCc1cc(NC(=O)c2c(F)cc([N+](=O)[O-])cc2N2CCC(C)CC2)nc(N2CCC(F)(F)CC2)n1
InChIInChI=1S/C23H27F3N6O3/c1-14-3-7-30(8-4-14)18-13-16(32(34)35)12-17(24)20(18)21(33)28-19-11-15(2)27-22(29-19)31-9-5-23(25,26)6-10-31/h11-14H,3-10H2,1-2H3,(H,27,28,29,33)
InChIKeyZILLVCMBKBIQCA-UHFFFAOYSA-N
XLogP4.56
TPSA104.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-fluoro-6-(4-methylpiperidin-1-yl)-4-nitrobenzamide?
The IUPAC name of N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-fluoro-6-(4-methylpiperidin-1-yl)-4-nitrobenzamide (CID 170950062) is N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-fluoro-6-(4-methylpiperidin-1-yl)-4-nitrobenzamide.
What is the SMILES notation for N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-fluoro-6-(4-methylpiperidin-1-yl)-4-nitrobenzamide?
The canonical SMILES for N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-fluoro-6-(4-methylpiperidin-1-yl)-4-nitrobenzamide is Cc1cc(NC(=O)c2c(F)cc([N+](=O)[O-])cc2N2CCC(C)CC2)nc(N2CCC(F)(F)CC2)n1.
What is the InChIKey of N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-fluoro-6-(4-methylpiperidin-1-yl)-4-nitrobenzamide?
The InChIKey is ZILLVCMBKBIQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N6O3/c1-14-3-7-30(8-4-14)18-13-16(32(34)35)12-17(24)20(18)21(33)28-19-11-15(2)27-22(29-19)31-9-5-23(25,26)6-10-31/h11-14H,3-10H2,1-2H3,(H,27,28,29,33).
What are the key properties of N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-fluoro-6-(4-methylpiperidin-1-yl)-4-nitrobenzamide?
N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-fluoro-6-(4-methylpiperidin-1-yl)-4-nitrobenzamide has a molecular weight of 492.50 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-6-(4-methylpiperidin-1-yl)-4-nitrobenzamide is sourced from PubChem (CID 170950062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).