N-[2,6-dichloro-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]acetamide

C21H22Cl2F3N3O — CID 70554006

IUPACN-[2,6-dichloro-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]acetamide
SMILESCC(=O)Nc1c(Cl)ccc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1Cl
InChIInChI=1S/C21H22Cl2F3N3O/c1-14(30)27-20-18(22)6-5-15(19(20)23)7-8-28-9-11-29(12-10-28)17-4-2-3-16(13-17)21(24,25)26/h2-6,13H,7-12H2,1H3,(H,27,30)
InChIKeyUQHYCOFXZYCSOA-UHFFFAOYSA-N
MW460.33 g/mol
LogP5.34
Rot. Bonds5

About N-[2,6-dichloro-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]acetamide

N-[2,6-dichloro-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]acetamide (PubChem CID 70554006) has the molecular formula C21H22Cl2F3N3O and a molecular weight of 460.33 g/mol. Its IUPAC name is N-[2,6-dichloro-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2,6-dichloro-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]acetamide
PubChem CID70554006
Molecular FormulaC21H22Cl2F3N3O
Molecular Weight460.33 g/mol
Exact Mass459.11
IUPAC NameN-[2,6-dichloro-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]acetamide
SMILESCC(=O)Nc1c(Cl)ccc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1Cl
InChIInChI=1S/C21H22Cl2F3N3O/c1-14(30)27-20-18(22)6-5-15(19(20)23)7-8-28-9-11-29(12-10-28)17-4-2-3-16(13-17)21(24,25)26/h2-6,13H,7-12H2,1H3,(H,27,30)
InChIKeyUQHYCOFXZYCSOA-UHFFFAOYSA-N
XLogP5.34
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.33
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2,6-dichloro-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]acetamide?
The IUPAC name of N-[2,6-dichloro-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]acetamide (CID 70554006) is N-[2,6-dichloro-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]acetamide.
What is the SMILES notation for N-[2,6-dichloro-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]acetamide?
The canonical SMILES for N-[2,6-dichloro-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]acetamide is CC(=O)Nc1c(Cl)ccc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1Cl.
What is the InChIKey of N-[2,6-dichloro-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]acetamide?
The InChIKey is UQHYCOFXZYCSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2F3N3O/c1-14(30)27-20-18(22)6-5-15(19(20)23)7-8-28-9-11-29(12-10-28)17-4-2-3-16(13-17)21(24,25)26/h2-6,13H,7-12H2,1H3,(H,27,30).
What are the key properties of N-[2,6-dichloro-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]acetamide?
N-[2,6-dichloro-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]acetamide has a molecular weight of 460.33 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-dichloro-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]acetamide is sourced from PubChem (CID 70554006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).