3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-5-(trifluoromethyl)benzamide

C20H21F3N4O3 — CID 127045997

IUPAC3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-5-(trifluoromethyl)benzamide
SMILESCc1cc(C(=O)Nc2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H21F3N4O3/c1-13-9-14(11-15(10-13)20(21,22)23)19(28)24-17-12-16(27(29)30)3-4-18(17)26-7-5-25(2)6-8-26/h3-4,9-12H,5-8H2,1-2H3,(H,24,28)
InChIKeyIWFJBPCGCWAHPS-UHFFFAOYSA-N
MW422.41 g/mol
LogP3.93
Rot. Bonds4

About 3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-5-(trifluoromethyl)benzamide

3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-5-(trifluoromethyl)benzamide (PubChem CID 127045997) has the molecular formula C20H21F3N4O3 and a molecular weight of 422.41 g/mol. Its IUPAC name is 3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-5-(trifluoromethyl)benzamide
PubChem CID127045997
Molecular FormulaC20H21F3N4O3
Molecular Weight422.41 g/mol
Exact Mass422.16
IUPAC Name3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-5-(trifluoromethyl)benzamide
SMILESCc1cc(C(=O)Nc2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H21F3N4O3/c1-13-9-14(11-15(10-13)20(21,22)23)19(28)24-17-12-16(27(29)30)3-4-18(17)26-7-5-25(2)6-8-26/h3-4,9-12H,5-8H2,1-2H3,(H,24,28)
InChIKeyIWFJBPCGCWAHPS-UHFFFAOYSA-N
XLogP3.93
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 53.93
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': '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 3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-5-(trifluoromethyl)benzamide (CID 127045997) is 3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-5-(trifluoromethyl)benzamide is Cc1cc(C(=O)Nc2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-5-(trifluoromethyl)benzamide?
The InChIKey is IWFJBPCGCWAHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O3/c1-13-9-14(11-15(10-13)20(21,22)23)19(28)24-17-12-16(27(29)30)3-4-18(17)26-7-5-25(2)6-8-26/h3-4,9-12H,5-8H2,1-2H3,(H,24,28).
What are the key properties of 3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-5-(trifluoromethyl)benzamide?
3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-5-(trifluoromethyl)benzamide has a molecular weight of 422.41 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 127045997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).