4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid

C27H26F5N3O3 — CID 45481254

IUPAC4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCC1CN(Cc2cccc(F)c2)CCN1c1ccc(NC(=O)c2ccc(F)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H25F2N3O.C2HF3O2/c1-18-16-29(17-19-3-2-4-22(27)15-19)13-14-30(18)24-11-9-23(10-12-24)28-25(31)20-5-7-21(26)8-6-20;3-2(4,5)1(6)7/h2-12,15,18H,13-14,16-17H2,1H3,(H,28,31);(H,6,7)
InChIKeyVPMSZLZRAUYBHS-UHFFFAOYSA-N
MW535.51 g/mol
LogP5.56
Rot. Bonds5

About 4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid

4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 45481254) has the molecular formula C27H26F5N3O3 and a molecular weight of 535.51 g/mol. Its IUPAC name is 4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID45481254
Molecular FormulaC27H26F5N3O3
Molecular Weight535.51 g/mol
Exact Mass535.19
IUPAC Name4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCC1CN(Cc2cccc(F)c2)CCN1c1ccc(NC(=O)c2ccc(F)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H25F2N3O.C2HF3O2/c1-18-16-29(17-19-3-2-4-22(27)15-19)13-14-30(18)24-11-9-23(10-12-24)28-25(31)20-5-7-21(26)8-6-20;3-2(4,5)1(6)7/h2-12,15,18H,13-14,16-17H2,1H3,(H,28,31);(H,6,7)
InChIKeyVPMSZLZRAUYBHS-UHFFFAOYSA-N
XLogP5.56
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.51
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 45481254) is 4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid is CC1CN(Cc2cccc(F)c2)CCN1c1ccc(NC(=O)c2ccc(F)cc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is VPMSZLZRAUYBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3O.C2HF3O2/c1-18-16-29(17-19-3-2-4-22(27)15-19)13-14-30(18)24-11-9-23(10-12-24)28-25(31)20-5-7-21(26)8-6-20;3-2(4,5)1(6)7/h2-12,15,18H,13-14,16-17H2,1H3,(H,28,31);(H,6,7).
What are the key properties of 4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 535.51 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 45481254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).