2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)benzoic acid

C18H23F3N2O4 — CID 134348857

IUPAC2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)benzoic acid
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2C(=O)O)CC1
InChIInChI=1S/C18H23F3N2O4/c1-17(2,3)27-16(26)23-8-6-22(7-9-23)11-12-4-5-13(18(19,20)21)10-14(12)15(24)25/h4-5,10H,6-9,11H2,1-3H3,(H,24,25)
InChIKeySKCFXRSKVAZOPK-UHFFFAOYSA-N
MW388.39 g/mol
LogP3.46
Rot. Bonds3

About 2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)benzoic acid

2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)benzoic acid (PubChem CID 134348857) has the molecular formula C18H23F3N2O4 and a molecular weight of 388.39 g/mol. Its IUPAC name is 2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)benzoic acid
PubChem CID134348857
Molecular FormulaC18H23F3N2O4
Molecular Weight388.39 g/mol
Exact Mass388.16
IUPAC Name2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)benzoic acid
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2C(=O)O)CC1
InChIInChI=1S/C18H23F3N2O4/c1-17(2,3)27-16(26)23-8-6-22(7-9-23)11-12-4-5-13(18(19,20)21)10-14(12)15(24)25/h4-5,10H,6-9,11H2,1-3H3,(H,24,25)
InChIKeySKCFXRSKVAZOPK-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

Analyze 2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)benzoic acid with MolForge

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Related Compounds

tert-butyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 118378621
tert-butyl 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine
CID 158931269
tert-butyl 4-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 156786565
tert-butyl 4-[[2-amino-3-ethoxycarbonyl-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 118043082
tert-butyl 7-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 162745676
tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 134365443
tert-butyl 4-[(4-but-2-en-2-yl-2-methylphenyl)methyl]piperazine-1-carboxylate
CID 123222957
tert-butyl 4-[2-amino-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 154031682
tert-butyl 4-[(2,3,5-trifluorophenyl)methyl]piperazine-1-carboxylate
CID 90725156
tert-butyl 4-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
CID 178151027
tert-butyl 4-[(2-amino-5-fluorophenyl)methyl]piperazine-1-carboxylate
CID 104933477

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)benzoic acid (CID 134348857) is 2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)benzoic acid is CC(C)(C)OC(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2C(=O)O)CC1.
What is the InChIKey of 2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)benzoic acid?
The InChIKey is SKCFXRSKVAZOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O4/c1-17(2,3)27-16(26)23-8-6-22(7-9-23)11-12-4-5-13(18(19,20)21)10-14(12)15(24)25/h4-5,10H,6-9,11H2,1-3H3,(H,24,25).
What are the key properties of 2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)benzoic acid?
2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(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 2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 134348857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).