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

C24H28ClF3N4O4 — CID 146615717

IUPAC4-(4-chlorobutoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3ccc(OCCCCCl)c([N+](=O)[O-])c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C24H28ClF3N4O4/c1-30-9-11-31(12-10-30)16-18-4-6-19(15-20(18)24(26,27)28)29-23(33)17-5-7-22(21(14-17)32(34)35)36-13-3-2-8-25/h4-7,14-15H,2-3,8-13,16H2,1H3,(H,29,33)
InChIKeyVMPQTNCKAHRLHO-UHFFFAOYSA-N
MW528.96 g/mol
LogP5.01
Rot. Bonds10

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

4-(4-chlorobutoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide (PubChem CID 146615717) has the molecular formula C24H28ClF3N4O4 and a molecular weight of 528.96 g/mol. Its IUPAC name is 4-(4-chlorobutoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(4-chlorobutoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide
PubChem CID146615717
Molecular FormulaC24H28ClF3N4O4
Molecular Weight528.96 g/mol
Exact Mass528.18
IUPAC Name4-(4-chlorobutoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3ccc(OCCCCCl)c([N+](=O)[O-])c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C24H28ClF3N4O4/c1-30-9-11-31(12-10-30)16-18-4-6-19(15-20(18)24(26,27)28)29-23(33)17-5-7-22(21(14-17)32(34)35)36-13-3-2-8-25/h4-7,14-15H,2-3,8-13,16H2,1H3,(H,29,33)
InChIKeyVMPQTNCKAHRLHO-UHFFFAOYSA-N
XLogP5.01
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.96
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

N-[2-ethoxy-5-(trifluoromethyl)phenyl]-4-methoxy-3-nitrobenzamide
CID 1250240
3-(2-bromopropanoylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-propan-2-yloxybenzamide
CID 146615270
4-(2-chloroethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 146615279
4-(3-chloropropoxy)-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 146615282
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(propanoylamino)-4-propan-2-yloxybenzamide
CID 146615287
4-(3-chloropropoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 146615420
4-(5-chloropentoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 146615426
4-(3-chloropropoxy)-N-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 146615427
4-(3-chloropropoxy)-N-[4-[[3-(dimethylamino)azetidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 146615713
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitro-4-propan-2-yloxybenzamide
CID 146616029
4-(3-chloropropoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(propanoylamino)benzamide
CID 146616032
4-ethoxy-N-(2-ethoxyphenyl)-3-nitrobenzamide
CID 833818

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobutoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide?
The IUPAC name of 4-(4-chlorobutoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide (CID 146615717) is 4-(4-chlorobutoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-(4-chlorobutoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-(4-chlorobutoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide is CN1CCN(Cc2ccc(NC(=O)c3ccc(OCCCCCl)c([N+](=O)[O-])c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-(4-chlorobutoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide?
The InChIKey is VMPQTNCKAHRLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClF3N4O4/c1-30-9-11-31(12-10-30)16-18-4-6-19(15-20(18)24(26,27)28)29-23(33)17-5-7-22(21(14-17)32(34)35)36-13-3-2-8-25/h4-7,14-15H,2-3,8-13,16H2,1H3,(H,29,33).
What are the key properties of 4-(4-chlorobutoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide?
4-(4-chlorobutoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide has a molecular weight of 528.96 g/mol, XLogP of 5.01, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobutoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 146615717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).