2-(4-benzylpiperazin-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide

C20H21ClF3N3O — CID 2233991

IUPAC2-(4-benzylpiperazin-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CN1CCN(Cc2ccccc2)CC1)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C20H21ClF3N3O/c21-17-7-6-16(20(22,23)24)12-18(17)25-19(28)14-27-10-8-26(9-11-27)13-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,25,28)
InChIKeyAKSGPXIMBLMPCC-UHFFFAOYSA-N
MW411.86 g/mol
LogP4.12
Rot. Bonds5

About 2-(4-benzylpiperazin-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide

2-(4-benzylpiperazin-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 2233991) has the molecular formula C20H21ClF3N3O and a molecular weight of 411.86 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
PubChem CID2233991
Molecular FormulaC20H21ClF3N3O
Molecular Weight411.86 g/mol
Exact Mass411.13
IUPAC Name2-(4-benzylpiperazin-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CN1CCN(Cc2ccccc2)CC1)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C20H21ClF3N3O/c21-17-7-6-16(20(22,23)24)12-18(17)25-19(28)14-27-10-8-26(9-11-27)13-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,25,28)
InChIKeyAKSGPXIMBLMPCC-UHFFFAOYSA-N
XLogP4.12
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.86
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide (CID 2233991) is 2-(4-benzylpiperazin-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide is O=C(CN1CCN(Cc2ccccc2)CC1)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide?
The InChIKey is AKSGPXIMBLMPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N3O/c21-17-7-6-16(20(22,23)24)12-18(17)25-19(28)14-27-10-8-26(9-11-27)13-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,25,28).
What are the key properties of 2-(4-benzylpiperazin-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide?
2-(4-benzylpiperazin-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 411.86 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 2233991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).