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

C18H17F4N3O3 — CID 162653710

IUPAC2-[3-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N2CCC(COc3ccc(F)cc3C(F)(F)F)C2)n1
InChIInChI=1S/C18H17F4N3O3/c1-10-6-14(16(26)27)24-17(23-10)25-5-4-11(8-25)9-28-15-3-2-12(19)7-13(15)18(20,21)22/h2-3,6-7,11H,4-5,8-9H2,1H3,(H,26,27)
InChIKeySGMJEWLLXUDDIT-UHFFFAOYSA-N
MW399.34 g/mol
LogP3.55
Rot. Bonds5

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

2-[3-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid (PubChem CID 162653710) has the molecular formula C18H17F4N3O3 and a molecular weight of 399.34 g/mol. Its IUPAC name is 2-[3-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
PubChem CID162653710
Molecular FormulaC18H17F4N3O3
Molecular Weight399.34 g/mol
Exact Mass399.12
IUPAC Name2-[3-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N2CCC(COc3ccc(F)cc3C(F)(F)F)C2)n1
InChIInChI=1S/C18H17F4N3O3/c1-10-6-14(16(26)27)24-17(23-10)25-5-4-11(8-25)9-28-15-3-2-12(19)7-13(15)18(20,21)22/h2-3,6-7,11H,4-5,8-9H2,1H3,(H,26,27)
InChIKeySGMJEWLLXUDDIT-UHFFFAOYSA-N
XLogP3.55
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.34
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid?
The IUPAC name of 2-[3-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid (CID 162653710) is 2-[3-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[3-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[3-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid is Cc1cc(C(=O)O)nc(N2CCC(COc3ccc(F)cc3C(F)(F)F)C2)n1.
What is the InChIKey of 2-[3-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid?
The InChIKey is SGMJEWLLXUDDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N3O3/c1-10-6-14(16(26)27)24-17(23-10)25-5-4-11(8-25)9-28-15-3-2-12(19)7-13(15)18(20,21)22/h2-3,6-7,11H,4-5,8-9H2,1H3,(H,26,27).
What are the key properties of 2-[3-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid?
2-[3-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid has a molecular weight of 399.34 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 162653710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).