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

C18H18F3N3O3 — CID 162649660

IUPAC6-methyl-2-[(3R)-3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N2CC[C@@H](COc3ccccc3C(F)(F)F)C2)n1
InChIInChI=1S/C18H18F3N3O3/c1-11-8-14(16(25)26)23-17(22-11)24-7-6-12(9-24)10-27-15-5-3-2-4-13(15)18(19,20)21/h2-5,8,12H,6-7,9-10H2,1H3,(H,25,26)/t12-/m1/s1
InChIKeyYNIAPSNMAZHUHD-GFCCVEGCSA-N
MW381.35 g/mol
LogP3.41
Rot. Bonds5

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

6-methyl-2-[(3R)-3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid (PubChem CID 162649660) has the molecular formula C18H18F3N3O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is 6-methyl-2-[(3R)-3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-[(3R)-3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid
PubChem CID162649660
Molecular FormulaC18H18F3N3O3
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Name6-methyl-2-[(3R)-3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N2CC[C@@H](COc3ccccc3C(F)(F)F)C2)n1
InChIInChI=1S/C18H18F3N3O3/c1-11-8-14(16(25)26)23-17(22-11)24-7-6-12(9-24)10-27-15-5-3-2-4-13(15)18(19,20)21/h2-5,8,12H,6-7,9-10H2,1H3,(H,25,26)/t12-/m1/s1
InChIKeyYNIAPSNMAZHUHD-GFCCVEGCSA-N
XLogP3.41
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 ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-methyl-2-[(3R)-3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[(3R)-3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid?
The IUPAC name of 6-methyl-2-[(3R)-3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid (CID 162649660) is 6-methyl-2-[(3R)-3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-methyl-2-[(3R)-3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-methyl-2-[(3R)-3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid is Cc1cc(C(=O)O)nc(N2CC[C@@H](COc3ccccc3C(F)(F)F)C2)n1.
What is the InChIKey of 6-methyl-2-[(3R)-3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid?
The InChIKey is YNIAPSNMAZHUHD-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18F3N3O3/c1-11-8-14(16(25)26)23-17(22-11)24-7-6-12(9-24)10-27-15-5-3-2-4-13(15)18(19,20)21/h2-5,8,12H,6-7,9-10H2,1H3,(H,25,26)/t12-/m1/s1.
What are the key properties of 6-methyl-2-[(3R)-3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid?
6-methyl-2-[(3R)-3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid has a molecular weight of 381.35 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[(3R)-3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 162649660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).