2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid

C17H16F3N3O3 — CID 162654141

IUPAC2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(N2CCC(COc3ccccc3C(F)(F)F)C2)n1
InChIInChI=1S/C17H16F3N3O3/c18-17(19,20)12-3-1-2-4-14(12)26-10-11-6-8-23(9-11)16-21-7-5-13(22-16)15(24)25/h1-5,7,11H,6,8-10H2,(H,24,25)
InChIKeyKXYBGDJWPJYLTB-UHFFFAOYSA-N
MW367.33 g/mol
LogP3.10
Rot. Bonds5

About 2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid

2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid (PubChem CID 162654141) has the molecular formula C17H16F3N3O3 and a molecular weight of 367.33 g/mol. Its IUPAC name is 2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid
PubChem CID162654141
Molecular FormulaC17H16F3N3O3
Molecular Weight367.33 g/mol
Exact Mass367.11
IUPAC Name2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(N2CCC(COc3ccccc3C(F)(F)F)C2)n1
InChIInChI=1S/C17H16F3N3O3/c18-17(19,20)12-3-1-2-4-14(12)26-10-11-6-8-23(9-11)16-21-7-5-13(22-16)15(24)25/h1-5,7,11H,6,8-10H2,(H,24,25)
InChIKeyKXYBGDJWPJYLTB-UHFFFAOYSA-N
XLogP3.10
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid (CID 162654141) is 2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid is O=C(O)c1ccnc(N2CCC(COc3ccccc3C(F)(F)F)C2)n1.
What is the InChIKey of 2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid?
The InChIKey is KXYBGDJWPJYLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3/c18-17(19,20)12-3-1-2-4-14(12)26-10-11-6-8-23(9-11)16-21-7-5-13(22-16)15(24)25/h1-5,7,11H,6,8-10H2,(H,24,25).
What are the key properties of 2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid?
2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid has a molecular weight of 367.33 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 162654141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).