3-fluoro-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]benzamide

C19H19F4N3O — CID 167766156

IUPAC3-fluoro-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(N2CCN(CC(F)(F)F)CC2)cc1)c1cccc(F)c1
InChIInChI=1S/C19H19F4N3O/c20-15-3-1-2-14(12-15)18(27)24-16-4-6-17(7-5-16)26-10-8-25(9-11-26)13-19(21,22)23/h1-7,12H,8-11,13H2,(H,24,27)
InChIKeyKAJAODONHACXGZ-UHFFFAOYSA-N
MW381.37 g/mol
LogP3.76
Rot. Bonds4

About 3-fluoro-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]benzamide

3-fluoro-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]benzamide (PubChem CID 167766156) has the molecular formula C19H19F4N3O and a molecular weight of 381.37 g/mol. Its IUPAC name is 3-fluoro-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]benzamide
PubChem CID167766156
Molecular FormulaC19H19F4N3O
Molecular Weight381.37 g/mol
Exact Mass381.15
IUPAC Name3-fluoro-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(N2CCN(CC(F)(F)F)CC2)cc1)c1cccc(F)c1
InChIInChI=1S/C19H19F4N3O/c20-15-3-1-2-14(12-15)18(27)24-16-4-6-17(7-5-16)26-10-8-25(9-11-26)13-19(21,22)23/h1-7,12H,8-11,13H2,(H,24,27)
InChIKeyKAJAODONHACXGZ-UHFFFAOYSA-N
XLogP3.76
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 53.76
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

3-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 952383
3-fluoro-N-[4-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]benzamide
CID 112984547
3-fluoro-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzamide
CID 6957194
3-fluoro-N-[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]benzamide
CID 112984624
3-fluoro-N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 649966
N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 45480770
3-fluoro-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzamide
CID 1057923
4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide
CID 44528282
4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 45481314
N-(3-fluorophenyl)-4-pyrrolidin-1-ylbenzamide
CID 110295195
N-[4-(4-ethylpiperazin-1-yl)phenyl]benzamide
CID 3837739
4-fluoro-N-[4-(4-phenylpiperazin-1-yl)phenyl]benzamide
CID 112983940

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]benzamide?
The IUPAC name of 3-fluoro-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]benzamide (CID 167766156) is 3-fluoro-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]benzamide?
The canonical SMILES for 3-fluoro-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]benzamide is O=C(Nc1ccc(N2CCN(CC(F)(F)F)CC2)cc1)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]benzamide?
The InChIKey is KAJAODONHACXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F4N3O/c20-15-3-1-2-14(12-15)18(27)24-16-4-6-17(7-5-16)26-10-8-25(9-11-26)13-19(21,22)23/h1-7,12H,8-11,13H2,(H,24,27).
What are the key properties of 3-fluoro-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]benzamide?
3-fluoro-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]benzamide has a molecular weight of 381.37 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 167766156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).