5-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]pyridine-2-carboxylic acid

C24H20F5N3O3 — CID 69244524

IUPAC5-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]pyridine-2-carboxylic acid
SMILESCc1cc(C(F)(F)CCc2ccc(C(=O)O)nc2)cc(C(=O)NCc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C24H20F5N3O3/c1-14-9-18(23(25,26)8-7-15-5-6-19(22(34)35)30-12-15)11-20(32-14)21(33)31-13-16-3-2-4-17(10-16)24(27,28)29/h2-6,9-12H,7-8,13H2,1H3,(H,31,33)(H,34,35)
InChIKeyXQNQXXIPUZGJCZ-UHFFFAOYSA-N
MW493.43 g/mol
LogP5.16
Rot. Bonds8

About 5-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]pyridine-2-carboxylic acid

5-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]pyridine-2-carboxylic acid (PubChem CID 69244524) has the molecular formula C24H20F5N3O3 and a molecular weight of 493.43 g/mol. Its IUPAC name is 5-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]pyridine-2-carboxylic acid
PubChem CID69244524
Molecular FormulaC24H20F5N3O3
Molecular Weight493.43 g/mol
Exact Mass493.14
IUPAC Name5-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]pyridine-2-carboxylic acid
SMILESCc1cc(C(F)(F)CCc2ccc(C(=O)O)nc2)cc(C(=O)NCc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C24H20F5N3O3/c1-14-9-18(23(25,26)8-7-15-5-6-19(22(34)35)30-12-15)11-20(32-14)21(33)31-13-16-3-2-4-17(10-16)24(27,28)29/h2-6,9-12H,7-8,13H2,1H3,(H,31,33)(H,34,35)
InChIKeyXQNQXXIPUZGJCZ-UHFFFAOYSA-N
XLogP5.16
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.43
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]pyridine-2-carboxylic acid (CID 69244524) is 5-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]pyridine-2-carboxylic acid is Cc1cc(C(F)(F)CCc2ccc(C(=O)O)nc2)cc(C(=O)NCc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 5-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]pyridine-2-carboxylic acid?
The InChIKey is XQNQXXIPUZGJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F5N3O3/c1-14-9-18(23(25,26)8-7-15-5-6-19(22(34)35)30-12-15)11-20(32-14)21(33)31-13-16-3-2-4-17(10-16)24(27,28)29/h2-6,9-12H,7-8,13H2,1H3,(H,31,33)(H,34,35).
What are the key properties of 5-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]pyridine-2-carboxylic acid?
5-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]pyridine-2-carboxylic acid has a molecular weight of 493.43 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 69244524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).