4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(2,2,2-trifluoroethyl)benzoic acid

C18H23F3N2O4 — CID 174530999

IUPAC4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(2,2,2-trifluoroethyl)benzoic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)O)cc2CC(F)(F)F)CC1
InChIInChI=1S/C18H23F3N2O4/c1-17(2,3)27-16(26)23-8-6-22(7-9-23)14-5-4-12(15(24)25)10-13(14)11-18(19,20)21/h4-5,10H,6-9,11H2,1-3H3,(H,24,25)
InChIKeyGUXPURUPEXLOTO-UHFFFAOYSA-N
MW388.39 g/mol
LogP3.55
Rot. Bonds3

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

4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(2,2,2-trifluoroethyl)benzoic acid (PubChem CID 174530999) 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]-3-(2,2,2-trifluoroethyl)benzoic acid.

Molecular Properties

Compound Name4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(2,2,2-trifluoroethyl)benzoic acid
PubChem CID174530999
Molecular FormulaC18H23F3N2O4
Molecular Weight388.39 g/mol
Exact Mass388.16
IUPAC Name4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(2,2,2-trifluoroethyl)benzoic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)O)cc2CC(F)(F)F)CC1
InChIInChI=1S/C18H23F3N2O4/c1-17(2,3)27-16(26)23-8-6-22(7-9-23)14-5-4-12(15(24)25)10-13(14)11-18(19,20)21/h4-5,10H,6-9,11H2,1-3H3,(H,24,25)
InChIKeyGUXPURUPEXLOTO-UHFFFAOYSA-N
XLogP3.55
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 ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(2,2,2-trifluoroethyl)benzoic acid with MolForge

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Related Compounds

tert-butyl 4-(4-carbonochloridoyl-2-chlorophenyl)piperazine-1-carboxylate;3-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 161281509
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 4-[2-fluoro-4-(4-oxopiperidine-1-carbonyl)phenyl]piperazine-1-carboxylate
CID 146551877
tert-butyl 4-[2-bromo-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59564696
tert-butyl 4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 113080122
tert-butyl 4-(4-methoxycarbonyl-2-methylphenyl)piperazine-1-carboxylate
CID 67048475
tert-butyl 4-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 166604259
tert-butyl 4-(2-fluoro-5-methoxycarbonylphenyl)piperazine-1-carboxylate
CID 164879195
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzothiazole-5-carboxylic acid
CID 137346705
tert-butyl 4-(2,4-difluoro-3-methoxyphenyl)piperazine-1-carboxylate
CID 176811217
tert-butyl 4-[2-amino-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 154031682
tert-butyl 4-[5-fluoro-2-(2-hydroxyethyl)phenyl]piperazine-1-carboxylate
CID 67593617

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(2,2,2-trifluoroethyl)benzoic acid?
The IUPAC name of 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(2,2,2-trifluoroethyl)benzoic acid (CID 174530999) is 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(2,2,2-trifluoroethyl)benzoic acid.
What is the SMILES notation for 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(2,2,2-trifluoroethyl)benzoic acid?
The canonical SMILES for 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(2,2,2-trifluoroethyl)benzoic acid is CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)O)cc2CC(F)(F)F)CC1.
What is the InChIKey of 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(2,2,2-trifluoroethyl)benzoic acid?
The InChIKey is GUXPURUPEXLOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O4/c1-17(2,3)27-16(26)23-8-6-22(7-9-23)14-5-4-12(15(24)25)10-13(14)11-18(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]-3-(2,2,2-trifluoroethyl)benzoic acid?
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(2,2,2-trifluoroethyl)benzoic acid has a molecular weight of 388.39 g/mol, XLogP of 3.55, 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]-3-(2,2,2-trifluoroethyl)benzoic acid is sourced from PubChem (CID 174530999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).