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

C21H20F6N2O2 — CID 25063612

IUPAC2-[4-[[3-(trifluoromethyl)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C(c2ccc(C(F)(F)F)cc2)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H20F6N2O2/c22-20(23,24)16-6-4-14(5-7-16)19(15-2-1-3-17(12-15)21(25,26)27)29-10-8-28(9-11-29)13-18(30)31/h1-7,12,19H,8-11,13H2,(H,30,31)
InChIKeyZFCGIKQYYZCVDR-UHFFFAOYSA-N
MW446.39 g/mol
LogP4.52
Rot. Bonds5

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

2-[4-[[3-(trifluoromethyl)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid (PubChem CID 25063612) has the molecular formula C21H20F6N2O2 and a molecular weight of 446.39 g/mol. Its IUPAC name is 2-[4-[[3-(trifluoromethyl)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-(trifluoromethyl)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid
PubChem CID25063612
Molecular FormulaC21H20F6N2O2
Molecular Weight446.39 g/mol
Exact Mass446.14
IUPAC Name2-[4-[[3-(trifluoromethyl)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C(c2ccc(C(F)(F)F)cc2)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H20F6N2O2/c22-20(23,24)16-6-4-14(5-7-16)19(15-2-1-3-17(12-15)21(25,26)27)29-10-8-28(9-11-29)13-18(30)31/h1-7,12,19H,8-11,13H2,(H,30,31)
InChIKeyZFCGIKQYYZCVDR-UHFFFAOYSA-N
XLogP4.52
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-Benzhydryl-piperazin-1-yl)-acetic acid
CID 4741586
1-(cyclohexylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44536486
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
1-Piperazineacetic acid, 4-(diphenylmethyl)-, ethyl ester
CID 3045046
(6S)-4-(2,2-dimethylpropanoyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
CID 122600665
2-((r)-4-(Cyclopropyl(3-(trifluoromethyl)phenyl)methyl)-2-methylpiperazin-1-yl)acetic acid
CID 57682603
[Bis-(3,5-bis-trifluoromethylbenzyl)-amino]-acetic acid
CID 89145048
2-[(2R)-2-methyl-4-[(R)-phenyl-(3-phenylphenyl)methyl]piperazin-1-yl]acetic acid
CID 23642333
2-[(2R)-4-benzhydryl-2-methylpiperazin-1-yl]acetic acid
CID 25063327
2-[(2R)-2-methyl-4-[(R)-(3-methylphenyl)-phenylmethyl]piperazin-1-yl]acetic acid
CID 25063410
2-[(2R)-2-methyl-4-[(R)-[4-(3-methylphenyl)phenyl]-phenylmethyl]piperazin-1-yl]acetic acid
CID 25063491

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(trifluoromethyl)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[3-(trifluoromethyl)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid (CID 25063612) is 2-[4-[[3-(trifluoromethyl)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[3-(trifluoromethyl)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[3-(trifluoromethyl)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(C(c2ccc(C(F)(F)F)cc2)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[4-[[3-(trifluoromethyl)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid?
The InChIKey is ZFCGIKQYYZCVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F6N2O2/c22-20(23,24)16-6-4-14(5-7-16)19(15-2-1-3-17(12-15)21(25,26)27)29-10-8-28(9-11-29)13-18(30)31/h1-7,12,19H,8-11,13H2,(H,30,31).
What are the key properties of 2-[4-[[3-(trifluoromethyl)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid?
2-[4-[[3-(trifluoromethyl)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid has a molecular weight of 446.39 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(trifluoromethyl)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 25063612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).