2-methyl-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide

C20H21F3N4O3 — CID 26726075

IUPAC2-methyl-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCN(C)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H21F3N4O3/c1-13-15(4-3-5-17(13)27(29)30)19(28)24-16-12-14(20(21,22)23)6-7-18(16)26-10-8-25(2)9-11-26/h3-7,12H,8-11H2,1-2H3,(H,24,28)
InChIKeyMBUWJYCBCWECCB-UHFFFAOYSA-N
MW422.41 g/mol
LogP3.93
Rot. Bonds4

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

2-methyl-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide (PubChem CID 26726075) has the molecular formula C20H21F3N4O3 and a molecular weight of 422.41 g/mol. Its IUPAC name is 2-methyl-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name2-methyl-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide
PubChem CID26726075
Molecular FormulaC20H21F3N4O3
Molecular Weight422.41 g/mol
Exact Mass422.16
IUPAC Name2-methyl-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCN(C)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H21F3N4O3/c1-13-15(4-3-5-17(13)27(29)30)19(28)24-16-12-14(20(21,22)23)6-7-18(16)26-10-8-25(2)9-11-26/h3-7,12H,8-11H2,1-2H3,(H,24,28)
InChIKeyMBUWJYCBCWECCB-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,5-dimethylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide
CID 52647576
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide
CID 17102287
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide
CID 26900785
3-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 1194264
ethyl 4-(4-ethylpiperazin-1-yl)-3-[(2-methyl-3-nitrobenzoyl)amino]benzoate
CID 17334046
N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]propanamide
CID 698325
3,4-difluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 37441848
4-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide
CID 35355020
3,4-dimethoxy-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 5299498
[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]thiourea
CID 169357396
4-nitro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 1421990
4-methoxy-3-nitro-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 1421624

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide?
The IUPAC name of 2-methyl-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide (CID 26726075) is 2-methyl-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 2-methyl-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide?
The canonical SMILES for 2-methyl-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide is Cc1c(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCN(C)CC2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide?
The InChIKey is MBUWJYCBCWECCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O3/c1-13-15(4-3-5-17(13)27(29)30)19(28)24-16-12-14(20(21,22)23)6-7-18(16)26-10-8-25(2)9-11-26/h3-7,12H,8-11H2,1-2H3,(H,24,28).
What are the key properties of 2-methyl-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide?
2-methyl-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide 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 2-methyl-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 26726075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).