5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]pyridine-2-carboxylic acid

C24H20F5N3O3 — CID 90893899

IUPAC5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]pyridine-2-carboxylic acid
SMILESCc1cc(C(F)(F)CCc2ccc(C(=O)O)nc2)cc(C(=O)N(Cc2ccccc2)C(F)(F)F)n1
InChIInChI=1S/C24H20F5N3O3/c1-15-11-18(23(25,26)10-9-16-7-8-19(22(34)35)30-13-16)12-20(31-15)21(33)32(24(27,28)29)14-17-5-3-2-4-6-17/h2-8,11-13H,9-10,14H2,1H3,(H,34,35)
InChIKeyUJXKTZYURJKOBL-UHFFFAOYSA-N
MW493.43 g/mol
LogP5.37
Rot. Bonds8

About 5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]pyridine-2-carboxylic acid

5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]pyridine-2-carboxylic acid (PubChem CID 90893899) has the molecular formula C24H20F5N3O3 and a molecular weight of 493.43 g/mol. Its IUPAC name is 5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]pyridine-2-carboxylic acid
PubChem CID90893899
Molecular FormulaC24H20F5N3O3
Molecular Weight493.43 g/mol
Exact Mass493.14
IUPAC Name5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]pyridine-2-carboxylic acid
SMILESCc1cc(C(F)(F)CCc2ccc(C(=O)O)nc2)cc(C(=O)N(Cc2ccccc2)C(F)(F)F)n1
InChIInChI=1S/C24H20F5N3O3/c1-15-11-18(23(25,26)10-9-16-7-8-19(22(34)35)30-13-16)12-20(31-15)21(33)32(24(27,28)29)14-17-5-3-2-4-6-17/h2-8,11-13H,9-10,14H2,1H3,(H,34,35)
InChIKeyUJXKTZYURJKOBL-UHFFFAOYSA-N
XLogP5.37
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.43
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]pyridine-2-carboxylic acid (CID 90893899) is 5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]pyridine-2-carboxylic acid is Cc1cc(C(F)(F)CCc2ccc(C(=O)O)nc2)cc(C(=O)N(Cc2ccccc2)C(F)(F)F)n1.
What is the InChIKey of 5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]pyridine-2-carboxylic acid?
The InChIKey is UJXKTZYURJKOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F5N3O3/c1-15-11-18(23(25,26)10-9-16-7-8-19(22(34)35)30-13-16)12-20(31-15)21(33)32(24(27,28)29)14-17-5-3-2-4-6-17/h2-8,11-13H,9-10,14H2,1H3,(H,34,35).
What are the key properties of 5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]pyridine-2-carboxylic acid?
5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]pyridine-2-carboxylic acid has a molecular weight of 493.43 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 90893899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).