2-fluoro-N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-4-[3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid

C28H27F7N4O3 — CID 166401604

IUPAC2-fluoro-N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-4-[3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCCCN1CCN(c2ccncc2)CC1)c1ccc(-c2cccc(C(F)(F)F)c2)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H26F4N4O.C2HF3O2/c27-24-18-20(19-3-1-4-21(17-19)26(28,29)30)5-6-23(24)25(35)32-9-2-12-33-13-15-34(16-14-33)22-7-10-31-11-8-22;3-2(4,5)1(6)7/h1,3-8,10-11,17-18H,2,9,12-16H2,(H,32,35);(H,6,7)
InChIKeyHHFOXHWFDGMMPN-UHFFFAOYSA-N
MW600.54 g/mol
LogP5.48
Rot. Bonds7

About 2-fluoro-N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-4-[3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid

2-fluoro-N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-4-[3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 166401604) has the molecular formula C28H27F7N4O3 and a molecular weight of 600.54 g/mol. Its IUPAC name is 2-fluoro-N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-4-[3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-fluoro-N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-4-[3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID166401604
Molecular FormulaC28H27F7N4O3
Molecular Weight600.54 g/mol
Exact Mass600.20
IUPAC Name2-fluoro-N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-4-[3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCCCN1CCN(c2ccncc2)CC1)c1ccc(-c2cccc(C(F)(F)F)c2)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H26F4N4O.C2HF3O2/c27-24-18-20(19-3-1-4-21(17-19)26(28,29)30)5-6-23(24)25(35)32-9-2-12-33-13-15-34(16-14-33)22-7-10-31-11-8-22;3-2(4,5)1(6)7/h1,3-8,10-11,17-18H,2,9,12-16H2,(H,32,35);(H,6,7)
InChIKeyHHFOXHWFDGMMPN-UHFFFAOYSA-N
XLogP5.48
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.54
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1H-pyrazole-5-carboxamide
CID 47055405
4-[4-[2-[(2-fluorobenzoyl)amino]ethyl]piperazin-1-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 154771495
N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclopropanecarboxamide
CID 51114169
2,5-dimethyl-1-pyridin-2-yl-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-3-carboxamide
CID 55633991
2,4-dichloro-5-fluoro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 33136012
oxalic acid;3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine
CID 163332625
methyl 2-methyl-2-phenyl-5-[4-[3-[3-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate
CID 90972319
ethyl 2-methyl-2-phenyl-5-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate
CID 91108888
1-tert-butyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea
CID 112840319
4-(4-chlorophenyl)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-2-amine
CID 11648823
3,4-dimethyl-6-oxo-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-pyridazine-5-carboxamide
CID 112841508
2,5-dichloro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224466

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-4-[3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-fluoro-N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-4-[3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 166401604) is 2-fluoro-N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-4-[3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-fluoro-N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-4-[3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-fluoro-N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-4-[3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid is O=C(NCCCN1CCN(c2ccncc2)CC1)c1ccc(-c2cccc(C(F)(F)F)c2)cc1F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-fluoro-N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-4-[3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is HHFOXHWFDGMMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4N4O.C2HF3O2/c27-24-18-20(19-3-1-4-21(17-19)26(28,29)30)5-6-23(24)25(35)32-9-2-12-33-13-15-34(16-14-33)22-7-10-31-11-8-22;3-2(4,5)1(6)7/h1,3-8,10-11,17-18H,2,9,12-16H2,(H,32,35);(H,6,7).
What are the key properties of 2-fluoro-N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-4-[3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid?
2-fluoro-N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-4-[3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 600.54 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-4-[3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166401604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).