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

C22H24ClF3N4O4 — CID 146615279

IUPAC4-(2-chloroethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3ccc(OCCCl)c([N+](=O)[O-])c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C22H24ClF3N4O4/c1-28-7-9-29(10-8-28)14-16-2-4-17(13-18(16)22(24,25)26)27-21(31)15-3-5-20(34-11-6-23)19(12-15)30(32)33/h2-5,12-13H,6-11,14H2,1H3,(H,27,31)
InChIKeyIESIMNHFQLFFHD-UHFFFAOYSA-N
MW500.91 g/mol
LogP4.23
Rot. Bonds8

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

4-(2-chloroethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide (PubChem CID 146615279) has the molecular formula C22H24ClF3N4O4 and a molecular weight of 500.91 g/mol. Its IUPAC name is 4-(2-chloroethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(2-chloroethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide
PubChem CID146615279
Molecular FormulaC22H24ClF3N4O4
Molecular Weight500.91 g/mol
Exact Mass500.14
IUPAC Name4-(2-chloroethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3ccc(OCCCl)c([N+](=O)[O-])c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C22H24ClF3N4O4/c1-28-7-9-29(10-8-28)14-16-2-4-17(13-18(16)22(24,25)26)27-21(31)15-3-5-20(34-11-6-23)19(12-15)30(32)33/h2-5,12-13H,6-11,14H2,1H3,(H,27,31)
InChIKeyIESIMNHFQLFFHD-UHFFFAOYSA-N
XLogP4.23
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.91
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 4-(2-chloroethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide?
The IUPAC name of 4-(2-chloroethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide (CID 146615279) is 4-(2-chloroethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-(2-chloroethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-(2-chloroethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide is CN1CCN(Cc2ccc(NC(=O)c3ccc(OCCCl)c([N+](=O)[O-])c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-(2-chloroethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide?
The InChIKey is IESIMNHFQLFFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N4O4/c1-28-7-9-29(10-8-28)14-16-2-4-17(13-18(16)22(24,25)26)27-21(31)15-3-5-20(34-11-6-23)19(12-15)30(32)33/h2-5,12-13H,6-11,14H2,1H3,(H,27,31).
What are the key properties of 4-(2-chloroethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide?
4-(2-chloroethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide has a molecular weight of 500.91 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 146615279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).