4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid

C18H23F3N2O4 — CID 23145899

IUPAC4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(C(=O)O)cc2C(F)(F)F)CC1
InChIInChI=1S/C18H23F3N2O4/c1-17(2,3)27-16(26)23-8-6-22(7-9-23)11-13-5-4-12(15(24)25)10-14(13)18(19,20)21/h4-5,10H,6-9,11H2,1-3H3,(H,24,25)
InChIKeyKUXDHGOSJRLXOP-UHFFFAOYSA-N
MW388.39 g/mol
LogP3.46
Rot. Bonds3

About 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid

4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid (PubChem CID 23145899) has the molecular formula C18H23F3N2O4 and a molecular weight of 388.39 g/mol. Its IUPAC name is 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid
PubChem CID23145899
Molecular FormulaC18H23F3N2O4
Molecular Weight388.39 g/mol
Exact Mass388.16
IUPAC Name4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(C(=O)O)cc2C(F)(F)F)CC1
InChIInChI=1S/C18H23F3N2O4/c1-17(2,3)27-16(26)23-8-6-22(7-9-23)11-13-5-4-12(15(24)25)10-14(13)18(19,20)21/h4-5,10H,6-9,11H2,1-3H3,(H,24,25)
InChIKeyKUXDHGOSJRLXOP-UHFFFAOYSA-N
XLogP3.46
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid (CID 23145899) is 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid is CC(C)(C)OC(=O)N1CCN(Cc2ccc(C(=O)O)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid?
The InChIKey is KUXDHGOSJRLXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O4/c1-17(2,3)27-16(26)23-8-6-22(7-9-23)11-13-5-4-12(15(24)25)10-14(13)18(19,20)21/h4-5,10H,6-9,11H2,1-3H3,(H,24,25).
What are the key properties of 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid?
4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid has a molecular weight of 388.39 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 23145899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).