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

C22H27ClFN3O — CID 52941248

IUPACN-[3-chloro-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccc(N2CCN(Cc3ccccc3F)CC2)c(Cl)c1
InChIInChI=1S/C22H27ClFN3O/c1-22(2,3)21(28)25-17-8-9-20(18(23)14-17)27-12-10-26(11-13-27)15-16-6-4-5-7-19(16)24/h4-9,14H,10-13,15H2,1-3H3,(H,25,28)
InChIKeyXYOMQFXTPCLTQJ-UHFFFAOYSA-N
MW403.93 g/mol
LogP4.79
Rot. Bonds4

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

N-[3-chloro-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-2,2-dimethylpropanamide (PubChem CID 52941248) has the molecular formula C22H27ClFN3O and a molecular weight of 403.93 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-2,2-dimethylpropanamide
PubChem CID52941248
Molecular FormulaC22H27ClFN3O
Molecular Weight403.93 g/mol
Exact Mass403.18
IUPAC NameN-[3-chloro-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccc(N2CCN(Cc3ccccc3F)CC2)c(Cl)c1
InChIInChI=1S/C22H27ClFN3O/c1-22(2,3)21(28)25-17-8-9-20(18(23)14-17)27-12-10-26(11-13-27)15-16-6-4-5-7-19(16)24/h4-9,14H,10-13,15H2,1-3H3,(H,25,28)
InChIKeyXYOMQFXTPCLTQJ-UHFFFAOYSA-N
XLogP4.79
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.93
LogP ≤ 54.79
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-fluorophenyl)methyl]piperazin-1-yl]phenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[3-chloro-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-2,2-dimethylpropanamide (CID 52941248) is N-[3-chloro-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[3-chloro-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[3-chloro-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1ccc(N2CCN(Cc3ccccc3F)CC2)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-2,2-dimethylpropanamide?
The InChIKey is XYOMQFXTPCLTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClFN3O/c1-22(2,3)21(28)25-17-8-9-20(18(23)14-17)27-12-10-26(11-13-27)15-16-6-4-5-7-19(16)24/h4-9,14H,10-13,15H2,1-3H3,(H,25,28).
What are the key properties of N-[3-chloro-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-2,2-dimethylpropanamide?
N-[3-chloro-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-2,2-dimethylpropanamide has a molecular weight of 403.93 g/mol, XLogP of 4.79, 4 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-fluorophenyl)methyl]piperazin-1-yl]phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 52941248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).