[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone;dihydrochloride

C28H30Cl2F11N3O — CID 87827936

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(CCN2CCC(F)(F)CC2)C[C@H]1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H28F11N3O.2ClH/c29-25(30)5-7-40(8-6-25)9-10-41-11-12-42(23(17-41)13-18-1-3-20(4-2-18)26(31,32)33)24(43)19-14-21(27(34,35)36)16-22(15-19)28(37,38)39;;/h1-4,14-16,23H,5-13,17H2;2*1H/t23-;;/m1../s1
InChIKeyUSUBKSNPKOZDAT-MQWQBNKOSA-N
MW704.45 g/mol
LogP7.69
Rot. Bonds6

About [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone;dihydrochloride

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone;dihydrochloride (PubChem CID 87827936) has the molecular formula C28H30Cl2F11N3O and a molecular weight of 704.45 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone;dihydrochloride
PubChem CID87827936
Molecular FormulaC28H30Cl2F11N3O
Molecular Weight704.45 g/mol
Exact Mass703.16
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(CCN2CCC(F)(F)CC2)C[C@H]1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H28F11N3O.2ClH/c29-25(30)5-7-40(8-6-25)9-10-41-11-12-42(23(17-41)13-18-1-3-20(4-2-18)26(31,32)33)24(43)19-14-21(27(34,35)36)16-22(15-19)28(37,38)39;;/h1-4,14-16,23H,5-13,17H2;2*1H/t23-;;/m1../s1
InChIKeyUSUBKSNPKOZDAT-MQWQBNKOSA-N
XLogP7.69
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.45
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone;dihydrochloride with MolForge

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Related Compounds

[(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone
CID 87826855
[(2R)-4-[2-[2,6-bis(methoxymethyl)morpholin-4-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 87825550
[(2R)-4-[2-[2,6-bis(methoxymethyl)piperidin-1-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 87924572
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-difluorophenyl)methyl]-4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride
CID 87825511
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-(1,4-oxazepan-4-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride
CID 139822817
1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-one
CID 90719624
[(2R)-4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone
CID 173167348
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[3-(3,3-dimethylmorpholin-4-yl)propyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 87947146
[(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperazin-1-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;dihydrochloride
CID 87826298
[3,5-bis(trifluoromethyl)phenyl]-[4-[2-(morpholin-4-ylamino)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
CID 18703564
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-fluorophenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 87826526
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-[2-[(3S,4S)-3,4-dimethoxypyrrolidin-1-yl]ethyl]piperazin-1-yl]methanone
CID 87825380

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone;dihydrochloride (CID 87827936) is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone;dihydrochloride is Cl.Cl.O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(CCN2CCC(F)(F)CC2)C[C@H]1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is USUBKSNPKOZDAT-MQWQBNKOSA-N. The full InChI is InChI=1S/C28H28F11N3O.2ClH/c29-25(30)5-7-40(8-6-25)9-10-41-11-12-42(23(17-41)13-18-1-3-20(4-2-18)26(31,32)33)24(43)19-14-21(27(34,35)36)16-22(15-19)28(37,38)39;;/h1-4,14-16,23H,5-13,17H2;2*1H/t23-;;/m1../s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone;dihydrochloride?
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 704.45 g/mol, XLogP of 7.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 87827936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).