2,4-dichloro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide

C19H16Cl2F3N3O2 — CID 17050371

IUPAC2,4-dichloro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)C(F)(F)F)CC2)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H16Cl2F3N3O2/c20-12-1-6-15(16(21)11-12)17(28)25-13-2-4-14(5-3-13)26-7-9-27(10-8-26)18(29)19(22,23)24/h1-6,11H,7-10H2,(H,25,28)
InChIKeyPXBHAAUTVIJFHT-UHFFFAOYSA-N
MW446.26 g/mol
LogP4.46
Rot. Bonds3

About 2,4-dichloro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide

2,4-dichloro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide (PubChem CID 17050371) has the molecular formula C19H16Cl2F3N3O2 and a molecular weight of 446.26 g/mol. Its IUPAC name is 2,4-dichloro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
PubChem CID17050371
Molecular FormulaC19H16Cl2F3N3O2
Molecular Weight446.26 g/mol
Exact Mass445.06
IUPAC Name2,4-dichloro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)C(F)(F)F)CC2)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H16Cl2F3N3O2/c20-12-1-6-15(16(21)11-12)17(28)25-13-2-4-14(5-3-13)26-7-9-27(10-8-26)18(29)19(22,23)24/h1-6,11H,7-10H2,(H,25,28)
InChIKeyPXBHAAUTVIJFHT-UHFFFAOYSA-N
XLogP4.46
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.26
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-methyl-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
CID 17358170
2,4-dichloro-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzamide
CID 112502708
2,4-dichloro-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide
CID 9203694
2-chloro-4-fluoro-N-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]benzamide
CID 172888663
2,4-dichloro-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56559113
2-nitro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
CID 17050169
2-chloro-4-fluoro-N-(4-piperazin-1-ylphenyl)benzamide;2,2,2-trifluoroacetic acid
CID 172895118
2,4-dichloro-N-[[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 43913835
5-(3,4-dichlorophenyl)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 17358177
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2,5-dichlorobenzamide
CID 3619505
2-(4-chlorophenoxy)-2-methyl-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]propanamide
CID 17358413
5-chloro-2-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 26709129

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide (CID 17050371) is 2,4-dichloro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide is O=C(Nc1ccc(N2CCN(C(=O)C(F)(F)F)CC2)cc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide?
The InChIKey is PXBHAAUTVIJFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2F3N3O2/c20-12-1-6-15(16(21)11-12)17(28)25-13-2-4-14(5-3-13)26-7-9-27(10-8-26)18(29)19(22,23)24/h1-6,11H,7-10H2,(H,25,28).
What are the key properties of 2,4-dichloro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide?
2,4-dichloro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide has a molecular weight of 446.26 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 17050371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).