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

C23H26Cl2F3N3O2 — CID 166634665

IUPAC3-chloro-4-(3-chloropropoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3ccc(OCCCCl)c(Cl)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C23H26Cl2F3N3O2/c1-30-8-10-31(11-9-30)15-17-3-5-18(14-19(17)23(26,27)28)29-22(32)16-4-6-21(20(25)13-16)33-12-2-7-24/h3-6,13-14H,2,7-12,15H2,1H3,(H,29,32)
InChIKeyISNAHPQSTOQHGI-UHFFFAOYSA-N
MW504.38 g/mol
LogP5.37
Rot. Bonds8

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

3-chloro-4-(3-chloropropoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 166634665) has the molecular formula C23H26Cl2F3N3O2 and a molecular weight of 504.38 g/mol. Its IUPAC name is 3-chloro-4-(3-chloropropoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-(3-chloropropoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID166634665
Molecular FormulaC23H26Cl2F3N3O2
Molecular Weight504.38 g/mol
Exact Mass503.14
IUPAC Name3-chloro-4-(3-chloropropoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3ccc(OCCCCl)c(Cl)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C23H26Cl2F3N3O2/c1-30-8-10-31(11-9-30)15-17-3-5-18(14-19(17)23(26,27)28)29-22(32)16-4-6-21(20(25)13-16)33-12-2-7-24/h3-6,13-14H,2,7-12,15H2,1H3,(H,29,32)
InChIKeyISNAHPQSTOQHGI-UHFFFAOYSA-N
XLogP5.37
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.38
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-chloropropoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-chloro-4-(3-chloropropoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 166634665) is 3-chloro-4-(3-chloropropoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-chloro-4-(3-chloropropoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-chloro-4-(3-chloropropoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is CN1CCN(Cc2ccc(NC(=O)c3ccc(OCCCCl)c(Cl)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 3-chloro-4-(3-chloropropoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is ISNAHPQSTOQHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2F3N3O2/c1-30-8-10-31(11-9-30)15-17-3-5-18(14-19(17)23(26,27)28)29-22(32)16-4-6-21(20(25)13-16)33-12-2-7-24/h3-6,13-14H,2,7-12,15H2,1H3,(H,29,32).
What are the key properties of 3-chloro-4-(3-chloropropoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
3-chloro-4-(3-chloropropoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 504.38 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-chloropropoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 166634665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).