3-tert-butyl-2-[(1-methylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoic acid

C19H25F3N2O3 — CID 139368405

IUPAC3-tert-butyl-2-[(1-methylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoic acid
SMILESCN1CCC(N(C(=O)C(F)(F)F)c2c(C(=O)O)cccc2C(C)(C)C)CC1
InChIInChI=1S/C19H25F3N2O3/c1-18(2,3)14-7-5-6-13(16(25)26)15(14)24(17(27)19(20,21)22)12-8-10-23(4)11-9-12/h5-7,12H,8-11H2,1-4H3,(H,25,26)
InChIKeyGCRKMMPLPRKFHB-UHFFFAOYSA-N
MW386.41 g/mol
LogP3.67
Rot. Bonds3

About 3-tert-butyl-2-[(1-methylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoic acid

3-tert-butyl-2-[(1-methylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoic acid (PubChem CID 139368405) has the molecular formula C19H25F3N2O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is 3-tert-butyl-2-[(1-methylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoic acid.

Molecular Properties

Compound Name3-tert-butyl-2-[(1-methylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoic acid
PubChem CID139368405
Molecular FormulaC19H25F3N2O3
Molecular Weight386.41 g/mol
Exact Mass386.18
IUPAC Name3-tert-butyl-2-[(1-methylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoic acid
SMILESCN1CCC(N(C(=O)C(F)(F)F)c2c(C(=O)O)cccc2C(C)(C)C)CC1
InChIInChI=1S/C19H25F3N2O3/c1-18(2,3)14-7-5-6-13(16(25)26)15(14)24(17(27)19(20,21)22)12-8-10-23(4)11-9-12/h5-7,12H,8-11H2,1-4H3,(H,25,26)
InChIKeyGCRKMMPLPRKFHB-UHFFFAOYSA-N
XLogP3.67
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-[(1-methylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoic acid?
The IUPAC name of 3-tert-butyl-2-[(1-methylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoic acid (CID 139368405) is 3-tert-butyl-2-[(1-methylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoic acid.
What is the SMILES notation for 3-tert-butyl-2-[(1-methylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoic acid?
The canonical SMILES for 3-tert-butyl-2-[(1-methylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoic acid is CN1CCC(N(C(=O)C(F)(F)F)c2c(C(=O)O)cccc2C(C)(C)C)CC1.
What is the InChIKey of 3-tert-butyl-2-[(1-methylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoic acid?
The InChIKey is GCRKMMPLPRKFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N2O3/c1-18(2,3)14-7-5-6-13(16(25)26)15(14)24(17(27)19(20,21)22)12-8-10-23(4)11-9-12/h5-7,12H,8-11H2,1-4H3,(H,25,26).
What are the key properties of 3-tert-butyl-2-[(1-methylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoic acid?
3-tert-butyl-2-[(1-methylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoic acid has a molecular weight of 386.41 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-[(1-methylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoic acid is sourced from PubChem (CID 139368405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).