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

C23H26ClF3N4O4 — CID 146615420

IUPAC4-(3-chloropropoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3ccc(OCCCCl)c([N+](=O)[O-])c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C23H26ClF3N4O4/c1-29-8-10-30(11-9-29)15-17-3-5-18(14-19(17)23(25,26)27)28-22(32)16-4-6-21(35-12-2-7-24)20(13-16)31(33)34/h3-6,13-14H,2,7-12,15H2,1H3,(H,28,32)
InChIKeyARKHGOWCXIXJRJ-UHFFFAOYSA-N
MW514.93 g/mol
LogP4.62
Rot. Bonds9

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

4-(3-chloropropoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide (PubChem CID 146615420) has the molecular formula C23H26ClF3N4O4 and a molecular weight of 514.93 g/mol. Its IUPAC name is 4-(3-chloropropoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(3-chloropropoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide
PubChem CID146615420
Molecular FormulaC23H26ClF3N4O4
Molecular Weight514.93 g/mol
Exact Mass514.16
IUPAC Name4-(3-chloropropoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3ccc(OCCCCl)c([N+](=O)[O-])c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C23H26ClF3N4O4/c1-29-8-10-30(11-9-29)15-17-3-5-18(14-19(17)23(25,26)27)28-22(32)16-4-6-21(35-12-2-7-24)20(13-16)31(33)34/h3-6,13-14H,2,7-12,15H2,1H3,(H,28,32)
InChIKeyARKHGOWCXIXJRJ-UHFFFAOYSA-N
XLogP4.62
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.93
LogP ≤ 54.62
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

4-ethoxy-N-[3-methyl-4-(2-oxo-2H-chromen-3-yl)phenyl]-3-nitrobenzamide
CID 1104024
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-(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
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

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloropropoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide?
The IUPAC name of 4-(3-chloropropoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide (CID 146615420) is 4-(3-chloropropoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-(3-chloropropoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-(3-chloropropoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide is CN1CCN(Cc2ccc(NC(=O)c3ccc(OCCCCl)c([N+](=O)[O-])c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-(3-chloropropoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide?
The InChIKey is ARKHGOWCXIXJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF3N4O4/c1-29-8-10-30(11-9-29)15-17-3-5-18(14-19(17)23(25,26)27)28-22(32)16-4-6-21(35-12-2-7-24)20(13-16)31(33)34/h3-6,13-14H,2,7-12,15H2,1H3,(H,28,32).
What are the key properties of 4-(3-chloropropoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide?
4-(3-chloropropoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide has a molecular weight of 514.93 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 146615420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).