3-chloro-N-[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid

C26H25ClF3N3O3 — CID 44524270

IUPAC3-chloro-N-[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(-c2ccc(CN3CCNCC3)cc2)cc1)c1cccc(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H24ClN3O.C2HF3O2/c25-22-3-1-2-21(16-22)24(29)27-23-10-8-20(9-11-23)19-6-4-18(5-7-19)17-28-14-12-26-13-15-28;3-2(4,5)1(6)7/h1-11,16,26H,12-15,17H2,(H,27,29);(H,6,7)
InChIKeyFVVVEHBRPXCSJE-UHFFFAOYSA-N
MW519.95 g/mol
LogP5.30
Rot. Bonds5

About 3-chloro-N-[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid

3-chloro-N-[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44524270) has the molecular formula C26H25ClF3N3O3 and a molecular weight of 519.95 g/mol. Its IUPAC name is 3-chloro-N-[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-chloro-N-[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44524270
Molecular FormulaC26H25ClF3N3O3
Molecular Weight519.95 g/mol
Exact Mass519.15
IUPAC Name3-chloro-N-[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(-c2ccc(CN3CCNCC3)cc2)cc1)c1cccc(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H24ClN3O.C2HF3O2/c25-22-3-1-2-21(16-22)24(29)27-23-10-8-20(9-11-23)19-6-4-18(5-7-19)17-28-14-12-26-13-15-28;3-2(4,5)1(6)7/h1-11,16,26H,12-15,17H2,(H,27,29);(H,6,7)
InChIKeyFVVVEHBRPXCSJE-UHFFFAOYSA-N
XLogP5.30
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.95
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-chloro-N-[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 44524270) is 3-chloro-N-[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-chloro-N-[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-chloro-N-[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(-c2ccc(CN3CCNCC3)cc2)cc1)c1cccc(Cl)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-chloro-N-[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is FVVVEHBRPXCSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O.C2HF3O2/c25-22-3-1-2-21(16-22)24(29)27-23-10-8-20(9-11-23)19-6-4-18(5-7-19)17-28-14-12-26-13-15-28;3-2(4,5)1(6)7/h1-11,16,26H,12-15,17H2,(H,27,29);(H,6,7).
What are the key properties of 3-chloro-N-[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
3-chloro-N-[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 519.95 g/mol, XLogP of 5.30, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).