2-[3-[[3-chloro-2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid

C18H17ClF3N3O3 — CID 162653652

IUPAC2-[3-[[3-chloro-2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N2CCC(COc3cccc(Cl)c3C(F)(F)F)C2)n1
InChIInChI=1S/C18H17ClF3N3O3/c1-10-7-13(16(26)27)24-17(23-10)25-6-5-11(8-25)9-28-14-4-2-3-12(19)15(14)18(20,21)22/h2-4,7,11H,5-6,8-9H2,1H3,(H,26,27)
InChIKeyNFFKJBBXBZYNKY-UHFFFAOYSA-N
MW415.80 g/mol
LogP4.06
Rot. Bonds5

About 2-[3-[[3-chloro-2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid

2-[3-[[3-chloro-2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid (PubChem CID 162653652) has the molecular formula C18H17ClF3N3O3 and a molecular weight of 415.80 g/mol. Its IUPAC name is 2-[3-[[3-chloro-2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[[3-chloro-2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
PubChem CID162653652
Molecular FormulaC18H17ClF3N3O3
Molecular Weight415.80 g/mol
Exact Mass415.09
IUPAC Name2-[3-[[3-chloro-2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N2CCC(COc3cccc(Cl)c3C(F)(F)F)C2)n1
InChIInChI=1S/C18H17ClF3N3O3/c1-10-7-13(16(26)27)24-17(23-10)25-6-5-11(8-25)9-28-14-4-2-3-12(19)15(14)18(20,21)22/h2-4,7,11H,5-6,8-9H2,1H3,(H,26,27)
InChIKeyNFFKJBBXBZYNKY-UHFFFAOYSA-N
XLogP4.06
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.80
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-chloro-2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid?
The IUPAC name of 2-[3-[[3-chloro-2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid (CID 162653652) is 2-[3-[[3-chloro-2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[3-[[3-chloro-2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[3-[[3-chloro-2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid is Cc1cc(C(=O)O)nc(N2CCC(COc3cccc(Cl)c3C(F)(F)F)C2)n1.
What is the InChIKey of 2-[3-[[3-chloro-2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid?
The InChIKey is NFFKJBBXBZYNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3O3/c1-10-7-13(16(26)27)24-17(23-10)25-6-5-11(8-25)9-28-14-4-2-3-12(19)15(14)18(20,21)22/h2-4,7,11H,5-6,8-9H2,1H3,(H,26,27).
What are the key properties of 2-[3-[[3-chloro-2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid?
2-[3-[[3-chloro-2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid has a molecular weight of 415.80 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-chloro-2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 162653652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).