6-[[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]pyridine-3-carboxylic acid

C20H13F4N3O3 — CID 71144037

IUPAC6-[[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)NC(c2ccc(C(F)(F)F)cc2)c2ncccc2F)nc1
InChIInChI=1S/C20H13F4N3O3/c21-14-2-1-9-25-17(14)16(11-3-6-13(7-4-11)20(22,23)24)27-18(28)15-8-5-12(10-26-15)19(29)30/h1-10,16H,(H,27,28)(H,29,30)
InChIKeyWFBSFIDRLBBQMO-UHFFFAOYSA-N
MW419.33 g/mol
LogP3.85
Rot. Bonds5

About 6-[[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]pyridine-3-carboxylic acid

6-[[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]pyridine-3-carboxylic acid (PubChem CID 71144037) has the molecular formula C20H13F4N3O3 and a molecular weight of 419.33 g/mol. Its IUPAC name is 6-[[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]pyridine-3-carboxylic acid
PubChem CID71144037
Molecular FormulaC20H13F4N3O3
Molecular Weight419.33 g/mol
Exact Mass419.09
IUPAC Name6-[[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)NC(c2ccc(C(F)(F)F)cc2)c2ncccc2F)nc1
InChIInChI=1S/C20H13F4N3O3/c21-14-2-1-9-25-17(14)16(11-3-6-13(7-4-11)20(22,23)24)27-18(28)15-8-5-12(10-26-15)19(29)30/h1-10,16H,(H,27,28)(H,29,30)
InChIKeyWFBSFIDRLBBQMO-UHFFFAOYSA-N
XLogP3.85
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.33
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]pyridine-3-carboxylic acid (CID 71144037) is 6-[[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]pyridine-3-carboxylic acid is O=C(O)c1ccc(C(=O)NC(c2ccc(C(F)(F)F)cc2)c2ncccc2F)nc1.
What is the InChIKey of 6-[[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]pyridine-3-carboxylic acid?
The InChIKey is WFBSFIDRLBBQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4N3O3/c21-14-2-1-9-25-17(14)16(11-3-6-13(7-4-11)20(22,23)24)27-18(28)15-8-5-12(10-26-15)19(29)30/h1-10,16H,(H,27,28)(H,29,30).
What are the key properties of 6-[[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]pyridine-3-carboxylic acid?
6-[[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]pyridine-3-carboxylic acid has a molecular weight of 419.33 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 71144037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).