1-[[3-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]methyl]pyrrolidine-3-carboxylic acid

C19H18F3N3O3 — CID 131736812

IUPAC1-[[3-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(Nc1cccc(CN2CCC(C(=O)O)C2)c1)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C19H18F3N3O3/c20-19(21,22)16-6-2-5-15(24-16)17(26)23-14-4-1-3-12(9-14)10-25-8-7-13(11-25)18(27)28/h1-6,9,13H,7-8,10-11H2,(H,23,26)(H,27,28)
InChIKeyMRFUETISGNPREN-UHFFFAOYSA-N
MW393.37 g/mol
LogP3.26
Rot. Bonds5

About 1-[[3-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]methyl]pyrrolidine-3-carboxylic acid

1-[[3-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 131736812) has the molecular formula C19H18F3N3O3 and a molecular weight of 393.37 g/mol. Its IUPAC name is 1-[[3-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID131736812
Molecular FormulaC19H18F3N3O3
Molecular Weight393.37 g/mol
Exact Mass393.13
IUPAC Name1-[[3-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(Nc1cccc(CN2CCC(C(=O)O)C2)c1)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C19H18F3N3O3/c20-19(21,22)16-6-2-5-15(24-16)17(26)23-14-4-1-3-12(9-14)10-25-8-7-13(11-25)18(27)28/h1-6,9,13H,7-8,10-11H2,(H,23,26)(H,27,28)
InChIKeyMRFUETISGNPREN-UHFFFAOYSA-N
XLogP3.26
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[3-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]methyl]pyrrolidine-3-carboxylic acid (CID 131736812) is 1-[[3-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]methyl]pyrrolidine-3-carboxylic acid is O=C(Nc1cccc(CN2CCC(C(=O)O)C2)c1)c1cccc(C(F)(F)F)n1.
What is the InChIKey of 1-[[3-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is MRFUETISGNPREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O3/c20-19(21,22)16-6-2-5-15(24-16)17(26)23-14-4-1-3-12(9-14)10-25-8-7-13(11-25)18(27)28/h1-6,9,13H,7-8,10-11H2,(H,23,26)(H,27,28).
What are the key properties of 1-[[3-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]methyl]pyrrolidine-3-carboxylic acid?
1-[[3-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 393.37 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 131736812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).