2-[4-[[5-(2-fluoropropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetic acid

C24H25F7N2O2 — CID 143215859

IUPAC2-[4-[[5-(2-fluoropropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetic acid
SMILESCC(C)(F)c1ccc(C(F)(F)F)c(CN2CCN(CC(=O)O)CC2c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C24H25F7N2O2/c1-22(2,25)18-7-8-19(24(29,30)31)16(11-18)12-33-10-9-32(14-21(34)35)13-20(33)15-3-5-17(6-4-15)23(26,27)28/h3-8,11,20H,9-10,12-14H2,1-2H3,(H,34,35)
InChIKeyIDJGSGROVWGSNH-UHFFFAOYSA-N
MW506.46 g/mol
LogP5.87
Rot. Bonds6

About 2-[4-[[5-(2-fluoropropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetic acid

2-[4-[[5-(2-fluoropropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetic acid (PubChem CID 143215859) has the molecular formula C24H25F7N2O2 and a molecular weight of 506.46 g/mol. Its IUPAC name is 2-[4-[[5-(2-fluoropropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[5-(2-fluoropropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetic acid
PubChem CID143215859
Molecular FormulaC24H25F7N2O2
Molecular Weight506.46 g/mol
Exact Mass506.18
IUPAC Name2-[4-[[5-(2-fluoropropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetic acid
SMILESCC(C)(F)c1ccc(C(F)(F)F)c(CN2CCN(CC(=O)O)CC2c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C24H25F7N2O2/c1-22(2,25)18-7-8-19(24(29,30)31)16(11-18)12-33-10-9-32(14-21(34)35)13-20(33)15-3-5-17(6-4-15)23(26,27)28/h3-8,11,20H,9-10,12-14H2,1-2H3,(H,34,35)
InChIKeyIDJGSGROVWGSNH-UHFFFAOYSA-N
XLogP5.87
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.46
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-Methyl-benzyl)-4-(2-trifluoromethyl-benzyl)-piperazine
CID 11948901
1-(4-Methyl-benzyl)-4-(2-trifluoromethyl-benzyl)-piperazine
CID 11948905
(4-Benzhydryl-piperazin-1-yl)-acetic acid
CID 4741586
Methyl 2-(4-benzhydrylpiperazin-1-yl)acetate
CID 789874
2-((r)-2-Methyl-4-((r)-phenyl(3-(trifluoromethyl)phenyl)methyl)piperazin-1-yl)acetic acid
CID 25063368
2-[1-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]ethylamino]acetic acid
CID 147608106
2-[[3-[2-(2-Methyl-3-phenylphenyl)ethyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 149456471
(S,E)-1-(4-(2-(2-Methyl-[1,1'-biphenyl]-3-yl)vinyl)-3-trifluoromethylbenzyl)piperidine-2-carboxylic acid
CID 163884620
2-((r)-4-(Cyclopropyl(3-(trifluoromethyl)phenyl)methyl)-2-methylpiperazin-1-yl)acetic acid
CID 57682603
1,4-Bis[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 17367203
1-Cyclohexyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 17366788
1-[(3-Methylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 17366959

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(2-fluoropropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[5-(2-fluoropropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetic acid (CID 143215859) is 2-[4-[[5-(2-fluoropropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[5-(2-fluoropropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[5-(2-fluoropropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetic acid is CC(C)(F)c1ccc(C(F)(F)F)c(CN2CCN(CC(=O)O)CC2c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 2-[4-[[5-(2-fluoropropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetic acid?
The InChIKey is IDJGSGROVWGSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F7N2O2/c1-22(2,25)18-7-8-19(24(29,30)31)16(11-18)12-33-10-9-32(14-21(34)35)13-20(33)15-3-5-17(6-4-15)23(26,27)28/h3-8,11,20H,9-10,12-14H2,1-2H3,(H,34,35).
What are the key properties of 2-[4-[[5-(2-fluoropropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetic acid?
2-[4-[[5-(2-fluoropropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetic acid has a molecular weight of 506.46 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(2-fluoropropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 143215859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).