N-[3-chloro-4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]-2,2-dimethylpropanamide

C23H25ClF3N3O2 — CID 45269874

IUPACN-[3-chloro-4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)c(Cl)c1
InChIInChI=1S/C23H25ClF3N3O2/c1-22(2,3)21(32)28-15-8-9-19(18(24)14-15)29-10-12-30(13-11-29)20(31)16-6-4-5-7-17(16)23(25,26)27/h4-9,14H,10-13H2,1-3H3,(H,28,32)
InChIKeyUVQZOHXIZFUYIR-UHFFFAOYSA-N
MW467.92 g/mol
LogP5.31
Rot. Bonds3

About N-[3-chloro-4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]-2,2-dimethylpropanamide

N-[3-chloro-4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]-2,2-dimethylpropanamide (PubChem CID 45269874) has the molecular formula C23H25ClF3N3O2 and a molecular weight of 467.92 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]-2,2-dimethylpropanamide
PubChem CID45269874
Molecular FormulaC23H25ClF3N3O2
Molecular Weight467.92 g/mol
Exact Mass467.16
IUPAC NameN-[3-chloro-4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)c(Cl)c1
InChIInChI=1S/C23H25ClF3N3O2/c1-22(2,3)21(32)28-15-8-9-19(18(24)14-15)29-10-12-30(13-11-29)20(31)16-6-4-5-7-17(16)23(25,26)27/h4-9,14H,10-13H2,1-3H3,(H,28,32)
InChIKeyUVQZOHXIZFUYIR-UHFFFAOYSA-N
XLogP5.31
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.92
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[3-chloro-4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]-2,2-dimethylpropanamide (CID 45269874) is N-[3-chloro-4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[3-chloro-4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[3-chloro-4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]-2,2-dimethylpropanamide?
The InChIKey is UVQZOHXIZFUYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF3N3O2/c1-22(2,3)21(32)28-15-8-9-19(18(24)14-15)29-10-12-30(13-11-29)20(31)16-6-4-5-7-17(16)23(25,26)27/h4-9,14H,10-13H2,1-3H3,(H,28,32).
What are the key properties of N-[3-chloro-4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]-2,2-dimethylpropanamide?
N-[3-chloro-4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]-2,2-dimethylpropanamide has a molecular weight of 467.92 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 45269874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).