N-[4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenyl]acetamide;dihydrochloride

C20H24Cl2F3N3O2 — CID 171291189

IUPACN-[4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenyl]acetamide;dihydrochloride
SMILESCC(=O)Nc1ccc([C@@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)cc1.Cl.Cl
InChIInChI=1S/C20H22F3N3O2.2ClH/c1-14(27)25-17-6-2-15(3-7-17)19(26-12-10-24-11-13-26)16-4-8-18(9-5-16)28-20(21,22)23;;/h2-9,19,24H,10-13H2,1H3,(H,25,27);2*1H/t19-;;/m0../s1
InChIKeyLXTYBLMGMGOHAA-TXEPZDRESA-N
MW466.33 g/mol
LogP4.38
Rot. Bonds5

About N-[4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenyl]acetamide;dihydrochloride

N-[4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenyl]acetamide;dihydrochloride (PubChem CID 171291189) has the molecular formula C20H24Cl2F3N3O2 and a molecular weight of 466.33 g/mol. Its IUPAC name is N-[4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenyl]acetamide;dihydrochloride.

Molecular Properties

Compound NameN-[4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenyl]acetamide;dihydrochloride
PubChem CID171291189
Molecular FormulaC20H24Cl2F3N3O2
Molecular Weight466.33 g/mol
Exact Mass465.12
IUPAC NameN-[4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenyl]acetamide;dihydrochloride
SMILESCC(=O)Nc1ccc([C@@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)cc1.Cl.Cl
InChIInChI=1S/C20H22F3N3O2.2ClH/c1-14(27)25-17-6-2-15(3-7-17)19(26-12-10-24-11-13-26)16-4-8-18(9-5-16)28-20(21,22)23;;/h2-9,19,24H,10-13H2,1H3,(H,25,27);2*1H/t19-;;/m0../s1
InChIKeyLXTYBLMGMGOHAA-TXEPZDRESA-N
XLogP4.38
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.33
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenyl]acetamide
CID 171291188
1-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
1-[(R)-(4-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171285875
1-[(R)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171275299
4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171272564
1-[(R)-(4-propan-2-yloxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171280875
1-[(S)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171287926
1-[(S)-[4-(trifluoromethoxy)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 171285826
1-[(R)-(3,5-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171286308
2,6-diiodo-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171296503
3,5-dimethyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
CID 171272956
2,6-ditert-butyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
CID 171272278

Frequently Asked Questions

What is the IUPAC name of N-[4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenyl]acetamide;dihydrochloride?
The IUPAC name of N-[4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenyl]acetamide;dihydrochloride (CID 171291189) is N-[4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenyl]acetamide;dihydrochloride.
What is the SMILES notation for N-[4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenyl]acetamide;dihydrochloride?
The canonical SMILES for N-[4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenyl]acetamide;dihydrochloride is CC(=O)Nc1ccc([C@@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)cc1.Cl.Cl.
What is the InChIKey of N-[4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenyl]acetamide;dihydrochloride?
The InChIKey is LXTYBLMGMGOHAA-TXEPZDRESA-N. The full InChI is InChI=1S/C20H22F3N3O2.2ClH/c1-14(27)25-17-6-2-15(3-7-17)19(26-12-10-24-11-13-26)16-4-8-18(9-5-16)28-20(21,22)23;;/h2-9,19,24H,10-13H2,1H3,(H,25,27);2*1H/t19-;;/m0../s1.
What are the key properties of N-[4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenyl]acetamide;dihydrochloride?
N-[4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenyl]acetamide;dihydrochloride has a molecular weight of 466.33 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenyl]acetamide;dihydrochloride is sourced from PubChem (CID 171291189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).