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

C18H17F4N3O3 — CID 162664453

IUPAC2-[3-[[2-fluoro-6-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N2CCC(COc3c(F)cccc3C(F)(F)F)C2)n1
InChIInChI=1S/C18H17F4N3O3/c1-10-7-14(16(26)27)24-17(23-10)25-6-5-11(8-25)9-28-15-12(18(20,21)22)3-2-4-13(15)19/h2-4,7,11H,5-6,8-9H2,1H3,(H,26,27)
InChIKeyCPHYUZABRDJEDG-UHFFFAOYSA-N
MW399.34 g/mol
LogP3.55
Rot. Bonds5

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

2-[3-[[2-fluoro-6-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid (PubChem CID 162664453) has the molecular formula C18H17F4N3O3 and a molecular weight of 399.34 g/mol. Its IUPAC name is 2-[3-[[2-fluoro-6-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[[2-fluoro-6-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
PubChem CID162664453
Molecular FormulaC18H17F4N3O3
Molecular Weight399.34 g/mol
Exact Mass399.12
IUPAC Name2-[3-[[2-fluoro-6-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N2CCC(COc3c(F)cccc3C(F)(F)F)C2)n1
InChIInChI=1S/C18H17F4N3O3/c1-10-7-14(16(26)27)24-17(23-10)25-6-5-11(8-25)9-28-15-12(18(20,21)22)3-2-4-13(15)19/h2-4,7,11H,5-6,8-9H2,1H3,(H,26,27)
InChIKeyCPHYUZABRDJEDG-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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Related Compounds

2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methoxypyrimidine-4-carboxylic acid
CID 118674745
2-[3-[(2-Tert-butylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
CID 162647548
6-Methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid
CID 162647737
6-methyl-2-[(3R)-3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid
CID 162649660
N,6-dimethyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxamide
CID 162651544
6-methyl-N-methylsulfonyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxamide
CID 162652957
2-[3-[[3-Chloro-2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
CID 162653652
2-[3-[[4-Fluoro-2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
CID 162653710
6-methyl-2-[(3S)-3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid
CID 162653905
6-Methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]pyrimidine-4-carboxylic acid
CID 162654467
N-cyclopropyl-6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxamide
CID 162655083
6-Methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]azetidin-1-yl]pyrimidine-4-carboxylic acid
CID 162657583

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-fluoro-6-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid?
The IUPAC name of 2-[3-[[2-fluoro-6-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid (CID 162664453) is 2-[3-[[2-fluoro-6-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[3-[[2-fluoro-6-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[3-[[2-fluoro-6-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid is Cc1cc(C(=O)O)nc(N2CCC(COc3c(F)cccc3C(F)(F)F)C2)n1.
What is the InChIKey of 2-[3-[[2-fluoro-6-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid?
The InChIKey is CPHYUZABRDJEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N3O3/c1-10-7-14(16(26)27)24-17(23-10)25-6-5-11(8-25)9-28-15-12(18(20,21)22)3-2-4-13(15)19/h2-4,7,11H,5-6,8-9H2,1H3,(H,26,27).
What are the key properties of 2-[3-[[2-fluoro-6-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid?
2-[3-[[2-fluoro-6-(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-[[2-fluoro-6-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 162664453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).