[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-fluorophenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone

C25H23F7N4O — CID 87826526

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-fluorophenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCn1cc(CN2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](Cc3ccc(F)cc3)C2)cn1
InChIInChI=1S/C25H23F7N4O/c1-34-13-17(12-33-34)14-35-6-7-36(22(15-35)8-16-2-4-21(26)5-3-16)23(37)18-9-19(24(27,28)29)11-20(10-18)25(30,31)32/h2-5,9-13,22H,6-8,14-15H2,1H3/t22-/m1/s1
InChIKeyKEIGNCRRWIBTNM-JOCHJYFZSA-N
MW528.47 g/mol
LogP5.17
Rot. Bonds5

About [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-fluorophenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-fluorophenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (PubChem CID 87826526) has the molecular formula C25H23F7N4O and a molecular weight of 528.47 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-fluorophenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-fluorophenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
PubChem CID87826526
Molecular FormulaC25H23F7N4O
Molecular Weight528.47 g/mol
Exact Mass528.18
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-fluorophenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCn1cc(CN2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](Cc3ccc(F)cc3)C2)cn1
InChIInChI=1S/C25H23F7N4O/c1-34-13-17(12-33-34)14-35-6-7-36(22(15-35)8-16-2-4-21(26)5-3-16)23(37)18-9-19(24(27,28)29)11-20(10-18)25(30,31)32/h2-5,9-13,22H,6-8,14-15H2,1H3/t22-/m1/s1
InChIKeyKEIGNCRRWIBTNM-JOCHJYFZSA-N
XLogP5.17
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.47
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[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]-[2-[(4-fluorophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
CID 21077136
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]piperazin-1-yl]methanone
CID 54495194
tert-butyl 2-[4-[[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methyl]pyrazol-1-yl]acetate
CID 86596439
1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-one
CID 90719624
[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
[(2R)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[(4-fluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride
CID 87825806
[(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
[(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
[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
[(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
[(2R)-4-benzyl-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone
CID 69418415

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-fluorophenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-fluorophenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (CID 87826526) is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-fluorophenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-fluorophenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-fluorophenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is Cn1cc(CN2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](Cc3ccc(F)cc3)C2)cn1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-fluorophenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is KEIGNCRRWIBTNM-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H23F7N4O/c1-34-13-17(12-33-34)14-35-6-7-36(22(15-35)8-16-2-4-21(26)5-3-16)23(37)18-9-19(24(27,28)29)11-20(10-18)25(30,31)32/h2-5,9-13,22H,6-8,14-15H2,1H3/t22-/m1/s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-fluorophenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-fluorophenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 528.47 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-fluorophenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 87826526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).