2-[2-[[(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]-5-(trifluoromethyl)piperidine-1-carboxylic acid

C21H24F3N3O4 — CID 174235147

IUPAC2-[2-[[(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]-5-(trifluoromethyl)piperidine-1-carboxylic acid
SMILESCCOC(=O)c1[nH]ccc1NCc1ccccc1C1CCC(C(F)(F)F)CN1C(=O)O
InChIInChI=1S/C21H24F3N3O4/c1-2-31-19(28)18-16(9-10-25-18)26-11-13-5-3-4-6-15(13)17-8-7-14(21(22,23)24)12-27(17)20(29)30/h3-6,9-10,14,17,25-26H,2,7-8,11-12H2,1H3,(H,29,30)
InChIKeyGSFOGJZESULEMP-UHFFFAOYSA-N
MW439.43 g/mol
LogP4.80
Rot. Bonds6

About 2-[2-[[(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]-5-(trifluoromethyl)piperidine-1-carboxylic acid

2-[2-[[(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]-5-(trifluoromethyl)piperidine-1-carboxylic acid (PubChem CID 174235147) has the molecular formula C21H24F3N3O4 and a molecular weight of 439.43 g/mol. Its IUPAC name is 2-[2-[[(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]-5-(trifluoromethyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-[[(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]-5-(trifluoromethyl)piperidine-1-carboxylic acid
PubChem CID174235147
Molecular FormulaC21H24F3N3O4
Molecular Weight439.43 g/mol
Exact Mass439.17
IUPAC Name2-[2-[[(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]-5-(trifluoromethyl)piperidine-1-carboxylic acid
SMILESCCOC(=O)c1[nH]ccc1NCc1ccccc1C1CCC(C(F)(F)F)CN1C(=O)O
InChIInChI=1S/C21H24F3N3O4/c1-2-31-19(28)18-16(9-10-25-18)26-11-13-5-3-4-6-15(13)17-8-7-14(21(22,23)24)12-27(17)20(29)30/h3-6,9-10,14,17,25-26H,2,7-8,11-12H2,1H3,(H,29,30)
InChIKeyGSFOGJZESULEMP-UHFFFAOYSA-N
XLogP4.80
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]-5-(trifluoromethyl)piperidine-1-carboxylic acid?
The IUPAC name of 2-[2-[[(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]-5-(trifluoromethyl)piperidine-1-carboxylic acid (CID 174235147) is 2-[2-[[(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]-5-(trifluoromethyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 2-[2-[[(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]-5-(trifluoromethyl)piperidine-1-carboxylic acid?
The canonical SMILES for 2-[2-[[(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]-5-(trifluoromethyl)piperidine-1-carboxylic acid is CCOC(=O)c1[nH]ccc1NCc1ccccc1C1CCC(C(F)(F)F)CN1C(=O)O.
What is the InChIKey of 2-[2-[[(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]-5-(trifluoromethyl)piperidine-1-carboxylic acid?
The InChIKey is GSFOGJZESULEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O4/c1-2-31-19(28)18-16(9-10-25-18)26-11-13-5-3-4-6-15(13)17-8-7-14(21(22,23)24)12-27(17)20(29)30/h3-6,9-10,14,17,25-26H,2,7-8,11-12H2,1H3,(H,29,30).
What are the key properties of 2-[2-[[(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]-5-(trifluoromethyl)piperidine-1-carboxylic acid?
2-[2-[[(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]-5-(trifluoromethyl)piperidine-1-carboxylic acid has a molecular weight of 439.43 g/mol, XLogP of 4.80, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]-5-(trifluoromethyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 174235147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).