1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one

C22H27F2N3O — CID 119830290

IUPAC1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one
SMILESCNCC(C)C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H27F2N3O/c1-16(15-25-2)22(28)27-13-11-26(12-14-27)21(17-3-7-19(23)8-4-17)18-5-9-20(24)10-6-18/h3-10,16,21,25H,11-15H2,1-2H3
InChIKeyRNBCNQJAFXLTJP-UHFFFAOYSA-N
MW387.47 g/mol
LogP3.05
Rot. Bonds6

About 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one

1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one (PubChem CID 119830290) has the molecular formula C22H27F2N3O and a molecular weight of 387.47 g/mol. Its IUPAC name is 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one.

Molecular Properties

Compound Name1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one
PubChem CID119830290
Molecular FormulaC22H27F2N3O
Molecular Weight387.47 g/mol
Exact Mass387.21
IUPAC Name1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one
SMILESCNCC(C)C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H27F2N3O/c1-16(15-25-2)22(28)27-13-11-26(12-14-27)21(17-3-7-19(23)8-4-17)18-5-9-20(24)10-6-18/h3-10,16,21,25H,11-15H2,1-2H3
InChIKeyRNBCNQJAFXLTJP-UHFFFAOYSA-N
XLogP3.05
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2,5-difluorophenyl)piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one
CID 119887891
N-[(2S)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 31605177
1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119771177
tert-butyl N-[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 52563079
2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-morpholin-4-ylpropan-1-one
CID 46614351
2-(4-fluorophenyl)-2-hydroxy-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 134506544
1-[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-3-methylbutan-1-one
CID 46099721
methyl 4-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]benzoate
CID 24550836
N-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2,2-dimethylpropanamide
CID 31605288
1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one
CID 119833182
2-methyl-3-(methylamino)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 79195732
2-methyl-3-(methylamino)-1-(4-phenylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 119826867

Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one?
The IUPAC name of 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one (CID 119830290) is 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one.
What is the SMILES notation for 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one?
The canonical SMILES for 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one is CNCC(C)C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one?
The InChIKey is RNBCNQJAFXLTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N3O/c1-16(15-25-2)22(28)27-13-11-26(12-14-27)21(17-3-7-19(23)8-4-17)18-5-9-20(24)10-6-18/h3-10,16,21,25H,11-15H2,1-2H3.
What are the key properties of 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one?
1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one has a molecular weight of 387.47 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one is sourced from PubChem (CID 119830290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).