[3,5-bis(trifluoromethyl)phenyl]-[2-[(4-fluorophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride

C26H24Cl2F7N3O — CID 21077136

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[2-[(4-fluorophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(Cc2cccnc2)CC1Cc1ccc(F)cc1
InChIInChI=1S/C26H22F7N3O.2ClH/c27-22-5-3-17(4-6-22)10-23-16-35(15-18-2-1-7-34-14-18)8-9-36(23)24(37)19-11-20(25(28,29)30)13-21(12-19)26(31,32)33;;/h1-7,11-14,23H,8-10,15-16H2;2*1H
InChIKeyLGUXSYDBDTXRKK-UHFFFAOYSA-N
MW598.39 g/mol
LogP6.67
Rot. Bonds5

About [3,5-bis(trifluoromethyl)phenyl]-[2-[(4-fluorophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride

[3,5-bis(trifluoromethyl)phenyl]-[2-[(4-fluorophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride (PubChem CID 21077136) has the molecular formula C26H24Cl2F7N3O and a molecular weight of 598.39 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[2-[(4-fluorophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[2-[(4-fluorophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
PubChem CID21077136
Molecular FormulaC26H24Cl2F7N3O
Molecular Weight598.39 g/mol
Exact Mass597.12
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[2-[(4-fluorophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(Cc2cccnc2)CC1Cc1ccc(F)cc1
InChIInChI=1S/C26H22F7N3O.2ClH/c27-22-5-3-17(4-6-22)10-23-16-35(15-18-2-1-7-34-14-18)8-9-36(23)24(37)19-11-20(25(28,29)30)13-21(12-19)26(31,32)33;;/h1-7,11-14,23H,8-10,15-16H2;2*1H
InChIKeyLGUXSYDBDTXRKK-UHFFFAOYSA-N
XLogP6.67
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.39
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-fluorophenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 87826526
[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride
CID 87826495
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3-hydroxy-4-methylphenyl)methyl]-4-[(Z)-3-pyridin-3-ylprop-2-enyl]piperazin-1-yl]methanone
CID 87825658
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-(3-pyridin-3-ylprop-2-enyl)piperazin-1-yl]methanone
CID 90964705
[(2R)-4-[(E)-4-amino-5-pyridin-3-ylpent-2-enyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 173258749
[3,5-bis(trifluoromethyl)phenyl]-[4-[(1-methylpyrazol-4-yl)methyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone
CID 21077143
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
CID 87826028
[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
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 87826029
[3-methoxy-5-(trifluoromethyl)phenyl]-[(2R)-4-(3-pyridin-3-ylprop-2-ynyl)-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 87826269
[(2R)-4-benzyl-2-(1H-indol-3-ylmethyl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 54406912
1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-one
CID 90719624

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[2-[(4-fluorophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[2-[(4-fluorophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride (CID 21077136) is [3,5-bis(trifluoromethyl)phenyl]-[2-[(4-fluorophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[2-[(4-fluorophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[2-[(4-fluorophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride is Cl.Cl.O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(Cc2cccnc2)CC1Cc1ccc(F)cc1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[2-[(4-fluorophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is LGUXSYDBDTXRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F7N3O.2ClH/c27-22-5-3-17(4-6-22)10-23-16-35(15-18-2-1-7-34-14-18)8-9-36(23)24(37)19-11-20(25(28,29)30)13-21(12-19)26(31,32)33;;/h1-7,11-14,23H,8-10,15-16H2;2*1H.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[2-[(4-fluorophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride?
[3,5-bis(trifluoromethyl)phenyl]-[2-[(4-fluorophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 598.39 g/mol, XLogP of 6.67, 5 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]-[2-[(4-fluorophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 21077136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).