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

C25H30ClF3N4O4 — CID 146615426

IUPAC4-(5-chloropentoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3ccc(OCCCCCCl)c([N+](=O)[O-])c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C25H30ClF3N4O4/c1-31-10-12-32(13-11-31)17-19-5-7-20(16-21(19)25(27,28)29)30-24(34)18-6-8-23(22(15-18)33(35)36)37-14-4-2-3-9-26/h5-8,15-16H,2-4,9-14,17H2,1H3,(H,30,34)
InChIKeyODDYVWBKDMIYOU-UHFFFAOYSA-N
MW542.99 g/mol
LogP5.40
Rot. Bonds11

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

4-(5-chloropentoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide (PubChem CID 146615426) has the molecular formula C25H30ClF3N4O4 and a molecular weight of 542.99 g/mol. Its IUPAC name is 4-(5-chloropentoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(5-chloropentoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide
PubChem CID146615426
Molecular FormulaC25H30ClF3N4O4
Molecular Weight542.99 g/mol
Exact Mass542.19
IUPAC Name4-(5-chloropentoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3ccc(OCCCCCCl)c([N+](=O)[O-])c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C25H30ClF3N4O4/c1-31-10-12-32(13-11-31)17-19-5-7-20(16-21(19)25(27,28)29)30-24(34)18-6-8-23(22(15-18)33(35)36)37-14-4-2-3-9-26/h5-8,15-16H,2-4,9-14,17H2,1H3,(H,30,34)
InChIKeyODDYVWBKDMIYOU-UHFFFAOYSA-N
XLogP5.40
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.99
LogP ≤ 55.40
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-(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
4-(4-chlorobutoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 146615717
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-(5-chloropentoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide?
The IUPAC name of 4-(5-chloropentoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide (CID 146615426) is 4-(5-chloropentoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-(5-chloropentoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-(5-chloropentoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide is CN1CCN(Cc2ccc(NC(=O)c3ccc(OCCCCCCl)c([N+](=O)[O-])c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-(5-chloropentoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide?
The InChIKey is ODDYVWBKDMIYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClF3N4O4/c1-31-10-12-32(13-11-31)17-19-5-7-20(16-21(19)25(27,28)29)30-24(34)18-6-8-23(22(15-18)33(35)36)37-14-4-2-3-9-26/h5-8,15-16H,2-4,9-14,17H2,1H3,(H,30,34).
What are the key properties of 4-(5-chloropentoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide?
4-(5-chloropentoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide has a molecular weight of 542.99 g/mol, XLogP of 5.40, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloropentoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 146615426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).