3-cyano-N-[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid

C27H25F3N4O3 — CID 44524408

IUPAC3-cyano-N-[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1cccc(C(=O)Nc2cccc(-c3cccc(CN4CCNCC4)c3)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H24N4O.C2HF3O2/c26-17-19-4-1-8-23(14-19)25(30)28-24-9-3-7-22(16-24)21-6-2-5-20(15-21)18-29-12-10-27-11-13-29;3-2(4,5)1(6)7/h1-9,14-16,27H,10-13,18H2,(H,28,30);(H,6,7)
InChIKeyLAJHUWFRIWYSNV-UHFFFAOYSA-N
MW510.52 g/mol
LogP4.52
Rot. Bonds5

About 3-cyano-N-[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid

3-cyano-N-[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44524408) has the molecular formula C27H25F3N4O3 and a molecular weight of 510.52 g/mol. Its IUPAC name is 3-cyano-N-[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-cyano-N-[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44524408
Molecular FormulaC27H25F3N4O3
Molecular Weight510.52 g/mol
Exact Mass510.19
IUPAC Name3-cyano-N-[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1cccc(C(=O)Nc2cccc(-c3cccc(CN4CCNCC4)c3)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H24N4O.C2HF3O2/c26-17-19-4-1-8-23(14-19)25(30)28-24-9-3-7-22(16-24)21-6-2-5-20(15-21)18-29-12-10-27-11-13-29;3-2(4,5)1(6)7/h1-9,14-16,27H,10-13,18H2,(H,28,30);(H,6,7)
InChIKeyLAJHUWFRIWYSNV-UHFFFAOYSA-N
XLogP4.52
TPSA105.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.52
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-cyano-N-[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 44524408) is 3-cyano-N-[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-cyano-N-[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-cyano-N-[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is N#Cc1cccc(C(=O)Nc2cccc(-c3cccc(CN4CCNCC4)c3)c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-cyano-N-[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is LAJHUWFRIWYSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O.C2HF3O2/c26-17-19-4-1-8-23(14-19)25(30)28-24-9-3-7-22(16-24)21-6-2-5-20(15-21)18-29-12-10-27-11-13-29;3-2(4,5)1(6)7/h1-9,14-16,27H,10-13,18H2,(H,28,30);(H,6,7).
What are the key properties of 3-cyano-N-[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
3-cyano-N-[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 510.52 g/mol, XLogP of 4.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).