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

C20H21F3N2O2 — CID 25063284

IUPAC2-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C(c2ccccc2)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H21F3N2O2/c21-20(22,23)17-8-6-16(7-9-17)19(15-4-2-1-3-5-15)25-12-10-24(11-13-25)14-18(26)27/h1-9,19H,10-14H2,(H,26,27)
InChIKeyVNFPTUUVWAKYMQ-UHFFFAOYSA-N
MW378.39 g/mol
LogP3.50
Rot. Bonds5

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

2-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid (PubChem CID 25063284) has the molecular formula C20H21F3N2O2 and a molecular weight of 378.39 g/mol. Its IUPAC name is 2-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid
PubChem CID25063284
Molecular FormulaC20H21F3N2O2
Molecular Weight378.39 g/mol
Exact Mass378.16
IUPAC Name2-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C(c2ccccc2)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H21F3N2O2/c21-20(22,23)17-8-6-16(7-9-17)19(15-4-2-1-3-5-15)25-12-10-24(11-13-25)14-18(26)27/h1-9,19H,10-14H2,(H,26,27)
InChIKeyVNFPTUUVWAKYMQ-UHFFFAOYSA-N
XLogP3.50
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Efletirizine
CID 66003
1-(4-Methyl-benzyl)-4-(2-trifluoromethyl-benzyl)-piperazine
CID 11948905
(4-Benzhydryl-piperazin-1-yl)-acetic acid
CID 4741586
1-Benzhydryl-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
CID 23724216
1-Benzhydryl-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid
CID 23724282
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
DE(Carboxymethoxy) cetirizine acetic acid
CID 25063264
2-(4-Benzylpiperazin-1-yl)acetic acid dihydrochloride
CID 18593173
(4-Benzyl-piperazin-1-yl)-acetic acid
CID 1402890
2-((r)-4-(Cyclopropyl(3-(trifluoromethyl)phenyl)methyl)-2-methylpiperazin-1-yl)acetic acid
CID 57682603

Frequently Asked Questions

What is the IUPAC name of 2-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid (CID 25063284) is 2-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(C(c2ccccc2)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid?
The InChIKey is VNFPTUUVWAKYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O2/c21-20(22,23)17-8-6-16(7-9-17)19(15-4-2-1-3-5-15)25-12-10-24(11-13-25)14-18(26)27/h1-9,19H,10-14H2,(H,26,27).
What are the key properties of 2-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid?
2-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid has a molecular weight of 378.39 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 25063284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).