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

C18H18F3N3O3 — CID 162660272

IUPAC6-methyl-2-[3-[[2-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N2CCC(OCc3ccccc3C(F)(F)F)C2)n1
InChIInChI=1S/C18H18F3N3O3/c1-11-8-15(16(25)26)23-17(22-11)24-7-6-13(9-24)27-10-12-4-2-3-5-14(12)18(19,20)21/h2-5,8,13H,6-7,9-10H2,1H3,(H,25,26)
InChIKeyDYKSHMYSIXRYAI-UHFFFAOYSA-N
MW381.35 g/mol
LogP3.30
Rot. Bonds5

About 6-methyl-2-[3-[[2-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid

6-methyl-2-[3-[[2-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid (PubChem CID 162660272) has the molecular formula C18H18F3N3O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is 6-methyl-2-[3-[[2-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-[3-[[2-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid
PubChem CID162660272
Molecular FormulaC18H18F3N3O3
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Name6-methyl-2-[3-[[2-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N2CCC(OCc3ccccc3C(F)(F)F)C2)n1
InChIInChI=1S/C18H18F3N3O3/c1-11-8-15(16(25)26)23-17(22-11)24-7-6-13(9-24)27-10-12-4-2-3-5-14(12)18(19,20)21/h2-5,8,13H,6-7,9-10H2,1H3,(H,25,26)
InChIKeyDYKSHMYSIXRYAI-UHFFFAOYSA-N
XLogP3.30
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-((3aR,6aS)-5-(2-Trifluoromethylphenyl)octahydropyrrolo[3,4-c]pyrrole-2-yl)-6-methylpyrimidine-4-carboxylic acid
CID 86297622
2-((3aR,6aS)-5-(2-Trifluoromethylphenyl)octahydropyrrolo[3,4-c]pyrrole-2-yl)-6-methylpyrimidine-4-carboxylic acid methyl ester
CID 86297623
6-methyl-2-((3aR,5r,6aS)-5-(2-(trifluoromethyl)phenyl)hexahydrocyclopenta(c)pyrrol-2(1H)-yl)pyrimidine-4-carboxylic acid
CID 86304601
2-((3aS,5beta,6aR)-5-(2-Trifluoromethylphenyl)octahydrocyclopenta[c]pyrrole-2-yl)-6-methylpyrimidine-4-carboxylic acid methyl ester
CID 86304602
2-((3aS,5beta,6aR)-5-(2-Trifluoromethylphenyl)octahydrocyclopenta[c]pyrrole-2-yl)-5,6-dimethylpyrimidine-4-carboxylic acid
CID 117614489
2-(4-(2-Trifluoromethylphenyl)piperidine-1-yl)-6-methylpyrimidine-4-carboxylic acid methyl ester
CID 118053650
2-[(3aR,6aS)-5-[5-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidine-4-carboxylic acid
CID 118674777
2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-propan-2-ylpyrimidine-4-carboxylic acid
CID 118674788
2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-(trifluoromethyl)pyrimidine-4-carboxylic acid
CID 118674806
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

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[3-[[2-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid?
The IUPAC name of 6-methyl-2-[3-[[2-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid (CID 162660272) is 6-methyl-2-[3-[[2-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-methyl-2-[3-[[2-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-methyl-2-[3-[[2-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid is Cc1cc(C(=O)O)nc(N2CCC(OCc3ccccc3C(F)(F)F)C2)n1.
What is the InChIKey of 6-methyl-2-[3-[[2-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid?
The InChIKey is DYKSHMYSIXRYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3/c1-11-8-15(16(25)26)23-17(22-11)24-7-6-13(9-24)27-10-12-4-2-3-5-14(12)18(19,20)21/h2-5,8,13H,6-7,9-10H2,1H3,(H,25,26).
What are the key properties of 6-methyl-2-[3-[[2-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid?
6-methyl-2-[3-[[2-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid has a molecular weight of 381.35 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[3-[[2-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 162660272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).