5-[[[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]methyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid

C17H13F9N2O3 — CID 141185080

IUPAC5-[[[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]methyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1[nH]c(CNCC(O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C17H13F9N2O3/c18-15(19,20)8-1-7(2-9(3-8)16(21,22)23)12(29)6-27-5-10-4-11(17(24,25)26)13(28-10)14(30)31/h1-4,12,27-29H,5-6H2,(H,30,31)
InChIKeySMTHMUSOJGHPTD-UHFFFAOYSA-N
MW464.28 g/mol
LogP4.59
Rot. Bonds6

About 5-[[[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]methyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid

5-[[[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]methyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 141185080) has the molecular formula C17H13F9N2O3 and a molecular weight of 464.28 g/mol. Its IUPAC name is 5-[[[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]methyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]methyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid
PubChem CID141185080
Molecular FormulaC17H13F9N2O3
Molecular Weight464.28 g/mol
Exact Mass464.08
IUPAC Name5-[[[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]methyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1[nH]c(CNCC(O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C17H13F9N2O3/c18-15(19,20)8-1-7(2-9(3-8)16(21,22)23)12(29)6-27-5-10-4-11(17(24,25)26)13(28-10)14(30)31/h1-4,12,27-29H,5-6H2,(H,30,31)
InChIKeySMTHMUSOJGHPTD-UHFFFAOYSA-N
XLogP4.59
TPSA85.35 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.28
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]methyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-[[[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]methyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid (CID 141185080) is 5-[[[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]methyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-[[[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]methyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-[[[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]methyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid is O=C(O)c1[nH]c(CNCC(O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C(F)(F)F.
What is the InChIKey of 5-[[[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]methyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is SMTHMUSOJGHPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F9N2O3/c18-15(19,20)8-1-7(2-9(3-8)16(21,22)23)12(29)6-27-5-10-4-11(17(24,25)26)13(28-10)14(30)31/h1-4,12,27-29H,5-6H2,(H,30,31).
What are the key properties of 5-[[[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]methyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid?
5-[[[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]methyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 464.28 g/mol, XLogP of 4.59, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]methyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 141185080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).