2-chloro-4-fluoro-N-(4-piperazin-1-ylphenyl)benzamide;2,2,2-trifluoroacetic acid

C19H18ClF4N3O3 — CID 172895118

IUPAC2-chloro-4-fluoro-N-(4-piperazin-1-ylphenyl)benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(N2CCNCC2)cc1)c1ccc(F)cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C17H17ClFN3O.C2HF3O2/c18-16-11-12(19)1-6-15(16)17(23)21-13-2-4-14(5-3-13)22-9-7-20-8-10-22;3-2(4,5)1(6)7/h1-6,11,20H,7-10H2,(H,21,23);(H,6,7)
InChIKeyHNFDLMSQJSLNLI-UHFFFAOYSA-N
MW447.82 g/mol
LogP3.77
Rot. Bonds3

About 2-chloro-4-fluoro-N-(4-piperazin-1-ylphenyl)benzamide;2,2,2-trifluoroacetic acid

2-chloro-4-fluoro-N-(4-piperazin-1-ylphenyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 172895118) has the molecular formula C19H18ClF4N3O3 and a molecular weight of 447.82 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-(4-piperazin-1-ylphenyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-(4-piperazin-1-ylphenyl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID172895118
Molecular FormulaC19H18ClF4N3O3
Molecular Weight447.82 g/mol
Exact Mass447.10
IUPAC Name2-chloro-4-fluoro-N-(4-piperazin-1-ylphenyl)benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(N2CCNCC2)cc1)c1ccc(F)cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C17H17ClFN3O.C2HF3O2/c18-16-11-12(19)1-6-15(16)17(23)21-13-2-4-14(5-3-13)22-9-7-20-8-10-22;3-2(4,5)1(6)7/h1-6,11,20H,7-10H2,(H,21,23);(H,6,7)
InChIKeyHNFDLMSQJSLNLI-UHFFFAOYSA-N
XLogP3.77
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.82
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-fluoro-N-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]benzamide
CID 172888663
2,4-dichloro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
CID 17050371
2-chloro-4-methyl-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
CID 17358170
2-chloro-4-fluoro-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 26643241
2-hydroxy-N-phenyl-4-piperazin-1-ylbenzamide
CID 126622011
2-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-fluorobenzamide
CID 17168217
(2-chloro-4-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46797435
2-chloro-N-(4-ethylphenyl)-4-fluorobenzamide
CID 26697286
4-amino-2-chloro-N-(4-fluorophenyl)benzamide
CID 16787993
2-chloro-4-fluoro-N-(2-piperazin-1-ylethyl)benzamide
CID 43600269
4-[(2-chloro-4-fluorobenzoyl)amino]benzenesulfonyl chloride
CID 43096347
4-bromo-3-fluoro-N-(4-piperazin-1-ylphenyl)benzamide
CID 167838985

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-(4-piperazin-1-ylphenyl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-chloro-4-fluoro-N-(4-piperazin-1-ylphenyl)benzamide;2,2,2-trifluoroacetic acid (CID 172895118) is 2-chloro-4-fluoro-N-(4-piperazin-1-ylphenyl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-chloro-4-fluoro-N-(4-piperazin-1-ylphenyl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-chloro-4-fluoro-N-(4-piperazin-1-ylphenyl)benzamide;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(N2CCNCC2)cc1)c1ccc(F)cc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of 2-chloro-4-fluoro-N-(4-piperazin-1-ylphenyl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is HNFDLMSQJSLNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3O.C2HF3O2/c18-16-11-12(19)1-6-15(16)17(23)21-13-2-4-14(5-3-13)22-9-7-20-8-10-22;3-2(4,5)1(6)7/h1-6,11,20H,7-10H2,(H,21,23);(H,6,7).
What are the key properties of 2-chloro-4-fluoro-N-(4-piperazin-1-ylphenyl)benzamide;2,2,2-trifluoroacetic acid?
2-chloro-4-fluoro-N-(4-piperazin-1-ylphenyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 447.82 g/mol, XLogP of 3.77, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-(4-piperazin-1-ylphenyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172895118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).