N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-5-nitro-2-piperidin-1-ylbenzamide

C23H24FN5O3 — CID 55817771

IUPACN-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-5-nitro-2-piperidin-1-ylbenzamide
SMILESCc1cc(C)n(-c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCCCC3)cc2F)n1
InChIInChI=1S/C23H24FN5O3/c1-15-12-16(2)28(26-15)22-8-6-17(13-20(22)24)25-23(30)19-14-18(29(31)32)7-9-21(19)27-10-4-3-5-11-27/h6-9,12-14H,3-5,10-11H2,1-2H3,(H,25,30)
InChIKeyCLXSKISRIROEKI-UHFFFAOYSA-N
MW437.48 g/mol
LogP4.78
Rot. Bonds5

About N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-5-nitro-2-piperidin-1-ylbenzamide

N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-5-nitro-2-piperidin-1-ylbenzamide (PubChem CID 55817771) has the molecular formula C23H24FN5O3 and a molecular weight of 437.48 g/mol. Its IUPAC name is N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-5-nitro-2-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-5-nitro-2-piperidin-1-ylbenzamide
PubChem CID55817771
Molecular FormulaC23H24FN5O3
Molecular Weight437.48 g/mol
Exact Mass437.19
IUPAC NameN-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-5-nitro-2-piperidin-1-ylbenzamide
SMILESCc1cc(C)n(-c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCCCC3)cc2F)n1
InChIInChI=1S/C23H24FN5O3/c1-15-12-16(2)28(26-15)22-8-6-17(13-20(22)24)25-23(30)19-14-18(29(31)32)7-9-21(19)27-10-4-3-5-11-27/h6-9,12-14H,3-5,10-11H2,1-2H3,(H,25,30)
InChIKeyCLXSKISRIROEKI-UHFFFAOYSA-N
XLogP4.78
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-methyl-3-nitrophenyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 39753269
N-(3-chloro-4-fluorophenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 9208214
2-(azepan-1-yl)-N-(3-methylphenyl)-5-nitrobenzamide
CID 2948692
N-(3,4-difluorophenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 9210247
N-(3-chloro-4-piperidin-1-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 22781776
N-naphthalen-2-yl-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 9068527
methyl 2-chloro-5-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoate
CID 34267022
N-(3-methylsulfanylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 9068210
N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 55892651
N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 28674601
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 55534402
N-[3-(tert-butylsulfamoyl)phenyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 43024983

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-5-nitro-2-piperidin-1-ylbenzamide?
The IUPAC name of N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-5-nitro-2-piperidin-1-ylbenzamide (CID 55817771) is N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-5-nitro-2-piperidin-1-ylbenzamide.
What is the SMILES notation for N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-5-nitro-2-piperidin-1-ylbenzamide?
The canonical SMILES for N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-5-nitro-2-piperidin-1-ylbenzamide is Cc1cc(C)n(-c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCCCC3)cc2F)n1.
What is the InChIKey of N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-5-nitro-2-piperidin-1-ylbenzamide?
The InChIKey is CLXSKISRIROEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O3/c1-15-12-16(2)28(26-15)22-8-6-17(13-20(22)24)25-23(30)19-14-18(29(31)32)7-9-21(19)27-10-4-3-5-11-27/h6-9,12-14H,3-5,10-11H2,1-2H3,(H,25,30).
What are the key properties of N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-5-nitro-2-piperidin-1-ylbenzamide?
N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-5-nitro-2-piperidin-1-ylbenzamide has a molecular weight of 437.48 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-5-nitro-2-piperidin-1-ylbenzamide is sourced from PubChem (CID 55817771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).