2,3,4-trifluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-nitrobenzamide

C18H17F3N4O3 — CID 110317093

IUPAC2,3,4-trifluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-nitrobenzamide
SMILESCN1CCN(c2ccc(NC(=O)c3cc([N+](=O)[O-])c(F)c(F)c3F)cc2)CC1
InChIInChI=1S/C18H17F3N4O3/c1-23-6-8-24(9-7-23)12-4-2-11(3-5-12)22-18(26)13-10-14(25(27)28)16(20)17(21)15(13)19/h2-5,10H,6-9H2,1H3,(H,22,26)
InChIKeyIWKSYJJSQOTMPS-UHFFFAOYSA-N
MW394.35 g/mol
LogP3.02
Rot. Bonds4

About 2,3,4-trifluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-nitrobenzamide

2,3,4-trifluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-nitrobenzamide (PubChem CID 110317093) has the molecular formula C18H17F3N4O3 and a molecular weight of 394.35 g/mol. Its IUPAC name is 2,3,4-trifluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2,3,4-trifluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-nitrobenzamide
PubChem CID110317093
Molecular FormulaC18H17F3N4O3
Molecular Weight394.35 g/mol
Exact Mass394.13
IUPAC Name2,3,4-trifluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-nitrobenzamide
SMILESCN1CCN(c2ccc(NC(=O)c3cc([N+](=O)[O-])c(F)c(F)c3F)cc2)CC1
InChIInChI=1S/C18H17F3N4O3/c1-23-6-8-24(9-7-23)12-4-2-11(3-5-12)22-18(26)13-10-14(25(27)28)16(20)17(21)15(13)19/h2-5,10H,6-9H2,1H3,(H,22,26)
InChIKeyIWKSYJJSQOTMPS-UHFFFAOYSA-N
XLogP3.02
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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

4-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-nitrobenzamide
CID 2197356
N-(3,4-dinitrophenyl)-4-(4-methylpiperazin-1-yl)benzamide
CID 86673957
5-chloro-2-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 26709129
N-(3-acetamidophenyl)-2,3,4-trifluoro-5-nitrobenzamide
CID 110317083
3-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 952383
2-chloro-4-nitro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide
CID 4500361
methyl 2-chloro-5-[(2,3,4-trifluoro-5-nitrobenzoyl)amino]benzoate
CID 110313358
5-(4-methyl-2-nitrophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide
CID 4972219
N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17110208
2-methyl-3-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 960700
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-methyl-3-nitrobenzamide
CID 1372843
3,4-dihydroxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 113199321

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trifluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-nitrobenzamide?
The IUPAC name of 2,3,4-trifluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-nitrobenzamide (CID 110317093) is 2,3,4-trifluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-nitrobenzamide.
What is the SMILES notation for 2,3,4-trifluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-nitrobenzamide?
The canonical SMILES for 2,3,4-trifluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-nitrobenzamide is CN1CCN(c2ccc(NC(=O)c3cc([N+](=O)[O-])c(F)c(F)c3F)cc2)CC1.
What is the InChIKey of 2,3,4-trifluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-nitrobenzamide?
The InChIKey is IWKSYJJSQOTMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O3/c1-23-6-8-24(9-7-23)12-4-2-11(3-5-12)22-18(26)13-10-14(25(27)28)16(20)17(21)15(13)19/h2-5,10H,6-9H2,1H3,(H,22,26).
What are the key properties of 2,3,4-trifluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-nitrobenzamide?
2,3,4-trifluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-nitrobenzamide has a molecular weight of 394.35 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trifluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-nitrobenzamide is sourced from PubChem (CID 110317093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).