[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[3-[3-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methanone

C25H24F6N2O — CID 137436710

IUPAC[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[3-[3-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methanone
SMILESCc1ccc(C(F)(F)F)cc1N1CCN(C(=O)C23CC(c4cccc(C(F)(F)F)c4)(C2)C3)CC1
InChIInChI=1S/C25H24F6N2O/c1-16-5-6-19(25(29,30)31)12-20(16)32-7-9-33(10-8-32)21(34)23-13-22(14-23,15-23)17-3-2-4-18(11-17)24(26,27)28/h2-6,11-12H,7-10,13-15H2,1H3
InChIKeyOIYLONDRECXPEN-UHFFFAOYSA-N
MW482.47 g/mol
LogP5.80
Rot. Bonds3

About [4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[3-[3-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methanone

[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[3-[3-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methanone (PubChem CID 137436710) has the molecular formula C25H24F6N2O and a molecular weight of 482.47 g/mol. Its IUPAC name is [4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[3-[3-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methanone.

Molecular Properties

Compound Name[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[3-[3-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methanone
PubChem CID137436710
Molecular FormulaC25H24F6N2O
Molecular Weight482.47 g/mol
Exact Mass482.18
IUPAC Name[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[3-[3-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methanone
SMILESCc1ccc(C(F)(F)F)cc1N1CCN(C(=O)C23CC(c4cccc(C(F)(F)F)c4)(C2)C3)CC1
InChIInChI=1S/C25H24F6N2O/c1-16-5-6-19(25(29,30)31)12-20(16)32-7-9-33(10-8-32)21(34)23-13-22(14-23,15-23)17-3-2-4-18(11-17)24(26,27)28/h2-6,11-12H,7-10,13-15H2,1H3
InChIKeyOIYLONDRECXPEN-UHFFFAOYSA-N
XLogP5.80
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.47
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 130471079
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-yn-1-one
CID 130454958
3-(5-methylthiophen-2-yl)-1-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-yn-1-one
CID 130455005
1-methyl-4-[2-methyl-5-(trifluoromethyl)phenyl]piperazine
CID 70812559
[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 130454988
1-[4-(2-methylphenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 112766387
1-tert-butyl-4-[2-methyl-5-(trifluoromethyl)phenyl]piperazine
CID 130454920
1-[4-[2-amino-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 99770504
[4-(2-methylphenyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 589575
[(1S)-2-(5-methylthiophen-2-yl)cyclopropyl]-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 156514471
[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S)-2-(4-sulfanylphenyl)cyclopropyl]methanone
CID 137436729
[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.0]butanyl]methanone
CID 130454962

Frequently Asked Questions

What is the IUPAC name of [4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[3-[3-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methanone?
The IUPAC name of [4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[3-[3-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methanone (CID 137436710) is [4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[3-[3-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methanone.
What is the SMILES notation for [4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[3-[3-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methanone?
The canonical SMILES for [4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[3-[3-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methanone is Cc1ccc(C(F)(F)F)cc1N1CCN(C(=O)C23CC(c4cccc(C(F)(F)F)c4)(C2)C3)CC1.
What is the InChIKey of [4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[3-[3-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methanone?
The InChIKey is OIYLONDRECXPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F6N2O/c1-16-5-6-19(25(29,30)31)12-20(16)32-7-9-33(10-8-32)21(34)23-13-22(14-23,15-23)17-3-2-4-18(11-17)24(26,27)28/h2-6,11-12H,7-10,13-15H2,1H3.
What are the key properties of [4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[3-[3-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methanone?
[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[3-[3-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methanone has a molecular weight of 482.47 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[3-[3-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methanone is sourced from PubChem (CID 137436710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).