2-methyl-2-[3-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenoxy]propanoic acid

C22H23F3N2O4 — CID 22399105

IUPAC2-methyl-2-[3-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenoxy]propanoic acid
SMILESCC(C)(Oc1cccc(N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1)C(=O)O
InChIInChI=1S/C22H23F3N2O4/c1-21(2,20(29)30)31-18-5-3-4-17(14-18)26-10-12-27(13-11-26)19(28)15-6-8-16(9-7-15)22(23,24)25/h3-9,14H,10-13H2,1-2H3,(H,29,30)
InChIKeyZAWDBSWBPBDPRK-UHFFFAOYSA-N
MW436.43 g/mol
LogP3.91
Rot. Bonds5

About 2-methyl-2-[3-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenoxy]propanoic acid

2-methyl-2-[3-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenoxy]propanoic acid (PubChem CID 22399105) has the molecular formula C22H23F3N2O4 and a molecular weight of 436.43 g/mol. Its IUPAC name is 2-methyl-2-[3-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[3-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenoxy]propanoic acid
PubChem CID22399105
Molecular FormulaC22H23F3N2O4
Molecular Weight436.43 g/mol
Exact Mass436.16
IUPAC Name2-methyl-2-[3-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenoxy]propanoic acid
SMILESCC(C)(Oc1cccc(N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1)C(=O)O
InChIInChI=1S/C22H23F3N2O4/c1-21(2,20(29)30)31-18-5-3-4-17(14-18)26-10-12-27(13-11-26)19(28)15-6-8-16(9-7-15)22(23,24)25/h3-9,14H,10-13H2,1-2H3,(H,29,30)
InChIKeyZAWDBSWBPBDPRK-UHFFFAOYSA-N
XLogP3.91
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoate
CID 22399430
pyridin-4-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 2166152
2-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid
CID 22399353
propan-2-yl 2-[3-[4-(4-methoxybenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoate
CID 22069416
2-[3-[4-(1H-indole-3-carbonyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid
CID 22399232
[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]-phenylmethanone
CID 42705379
4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzoic acid
CID 2051711
[4-(4-hydroxyphenyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 8779377
[3-(2-methoxyethoxy)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 55997430
N,N-dimethyl-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzenesulfonamide
CID 2401851
[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 113078761
[4-(4-ethylphenyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 113075921

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[3-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenoxy]propanoic acid (CID 22399105) is 2-methyl-2-[3-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[3-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[3-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenoxy]propanoic acid is CC(C)(Oc1cccc(N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1)C(=O)O.
What is the InChIKey of 2-methyl-2-[3-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenoxy]propanoic acid?
The InChIKey is ZAWDBSWBPBDPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O4/c1-21(2,20(29)30)31-18-5-3-4-17(14-18)26-10-12-27(13-11-26)19(28)15-6-8-16(9-7-15)22(23,24)25/h3-9,14H,10-13H2,1-2H3,(H,29,30).
What are the key properties of 2-methyl-2-[3-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenoxy]propanoic acid?
2-methyl-2-[3-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenoxy]propanoic acid has a molecular weight of 436.43 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenoxy]propanoic acid is sourced from PubChem (CID 22399105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).