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

C18H19F3N4O2 — CID 162655121

IUPAC6-methyl-2-[3-[[2-(trifluoromethyl)anilino]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N2CCC(CNc3ccccc3C(F)(F)F)C2)n1
InChIInChI=1S/C18H19F3N4O2/c1-11-8-15(16(26)27)24-17(23-11)25-7-6-12(10-25)9-22-14-5-3-2-4-13(14)18(19,20)21/h2-5,8,12,22H,6-7,9-10H2,1H3,(H,26,27)
InChIKeyQKBWDQQULMCFAX-UHFFFAOYSA-N
MW380.37 g/mol
LogP3.44
Rot. Bonds5

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

6-methyl-2-[3-[[2-(trifluoromethyl)anilino]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid (PubChem CID 162655121) has the molecular formula C18H19F3N4O2 and a molecular weight of 380.37 g/mol. Its IUPAC name is 6-methyl-2-[3-[[2-(trifluoromethyl)anilino]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-[3-[[2-(trifluoromethyl)anilino]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid
PubChem CID162655121
Molecular FormulaC18H19F3N4O2
Molecular Weight380.37 g/mol
Exact Mass380.15
IUPAC Name6-methyl-2-[3-[[2-(trifluoromethyl)anilino]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N2CCC(CNc3ccccc3C(F)(F)F)C2)n1
InChIInChI=1S/C18H19F3N4O2/c1-11-8-15(16(26)27)24-17(23-11)25-7-6-12(10-25)9-22-14-5-3-2-4-13(14)18(19,20)21/h2-5,8,12,22H,6-7,9-10H2,1H3,(H,26,27)
InChIKeyQKBWDQQULMCFAX-UHFFFAOYSA-N
XLogP3.44
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[3-[[2-(trifluoromethyl)anilino]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid?
The IUPAC name of 6-methyl-2-[3-[[2-(trifluoromethyl)anilino]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid (CID 162655121) is 6-methyl-2-[3-[[2-(trifluoromethyl)anilino]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-methyl-2-[3-[[2-(trifluoromethyl)anilino]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-methyl-2-[3-[[2-(trifluoromethyl)anilino]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid is Cc1cc(C(=O)O)nc(N2CCC(CNc3ccccc3C(F)(F)F)C2)n1.
What is the InChIKey of 6-methyl-2-[3-[[2-(trifluoromethyl)anilino]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid?
The InChIKey is QKBWDQQULMCFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O2/c1-11-8-15(16(26)27)24-17(23-11)25-7-6-12(10-25)9-22-14-5-3-2-4-13(14)18(19,20)21/h2-5,8,12,22H,6-7,9-10H2,1H3,(H,26,27).
What are the key properties of 6-methyl-2-[3-[[2-(trifluoromethyl)anilino]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid?
6-methyl-2-[3-[[2-(trifluoromethyl)anilino]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid has a molecular weight of 380.37 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[3-[[2-(trifluoromethyl)anilino]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 162655121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).