2-[[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]pyridine-4-carboxylic acid

C12H14F3N3O3 — CID 114325372

IUPAC2-[[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]pyridine-4-carboxylic acid
SMILESCN(CCC(F)(F)F)C(=O)NCc1cc(C(=O)O)ccn1
InChIInChI=1S/C12H14F3N3O3/c1-18(5-3-12(13,14)15)11(21)17-7-9-6-8(10(19)20)2-4-16-9/h2,4,6H,3,5,7H2,1H3,(H,17,21)(H,19,20)
InChIKeyWAUZTBWXRICPON-UHFFFAOYSA-N
MW305.26 g/mol
LogP1.87
Rot. Bonds5

About 2-[[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]pyridine-4-carboxylic acid

2-[[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]pyridine-4-carboxylic acid (PubChem CID 114325372) has the molecular formula C12H14F3N3O3 and a molecular weight of 305.26 g/mol. Its IUPAC name is 2-[[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]pyridine-4-carboxylic acid
PubChem CID114325372
Molecular FormulaC12H14F3N3O3
Molecular Weight305.26 g/mol
Exact Mass305.10
IUPAC Name2-[[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]pyridine-4-carboxylic acid
SMILESCN(CCC(F)(F)F)C(=O)NCc1cc(C(=O)O)ccn1
InChIInChI=1S/C12H14F3N3O3/c1-18(5-3-12(13,14)15)11(21)17-7-9-6-8(10(19)20)2-4-16-9/h2,4,6H,3,5,7H2,1H3,(H,17,21)(H,19,20)
InChIKeyWAUZTBWXRICPON-UHFFFAOYSA-N
XLogP1.87
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]pyridine-4-carboxylic acid (CID 114325372) is 2-[[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]pyridine-4-carboxylic acid is CN(CCC(F)(F)F)C(=O)NCc1cc(C(=O)O)ccn1.
What is the InChIKey of 2-[[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]pyridine-4-carboxylic acid?
The InChIKey is WAUZTBWXRICPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O3/c1-18(5-3-12(13,14)15)11(21)17-7-9-6-8(10(19)20)2-4-16-9/h2,4,6H,3,5,7H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 2-[[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]pyridine-4-carboxylic acid?
2-[[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]pyridine-4-carboxylic acid has a molecular weight of 305.26 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 114325372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).