4-[3-[2-[(3,4-difluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]benzoic acid

C24H20F4N2O3 — CID 69242798

IUPAC4-[3-[2-[(3,4-difluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]benzoic acid
SMILESCc1cc(C(F)(F)CCc2ccc(C(=O)O)cc2)cc(C(=O)NCc2ccc(F)c(F)c2)n1
InChIInChI=1S/C24H20F4N2O3/c1-14-10-18(24(27,28)9-8-15-2-5-17(6-3-15)23(32)33)12-21(30-14)22(31)29-13-16-4-7-19(25)20(26)11-16/h2-7,10-12H,8-9,13H2,1H3,(H,29,31)(H,32,33)
InChIKeyOZBBOWRLEUGQTE-UHFFFAOYSA-N
MW460.43 g/mol
LogP5.02
Rot. Bonds8

About 4-[3-[2-[(3,4-difluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]benzoic acid

4-[3-[2-[(3,4-difluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]benzoic acid (PubChem CID 69242798) has the molecular formula C24H20F4N2O3 and a molecular weight of 460.43 g/mol. Its IUPAC name is 4-[3-[2-[(3,4-difluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[2-[(3,4-difluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]benzoic acid
PubChem CID69242798
Molecular FormulaC24H20F4N2O3
Molecular Weight460.43 g/mol
Exact Mass460.14
IUPAC Name4-[3-[2-[(3,4-difluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]benzoic acid
SMILESCc1cc(C(F)(F)CCc2ccc(C(=O)O)cc2)cc(C(=O)NCc2ccc(F)c(F)c2)n1
InChIInChI=1S/C24H20F4N2O3/c1-14-10-18(24(27,28)9-8-15-2-5-17(6-3-15)23(32)33)12-21(30-14)22(31)29-13-16-4-7-19(25)20(26)11-16/h2-7,10-12H,8-9,13H2,1H3,(H,29,31)(H,32,33)
InChIKeyOZBBOWRLEUGQTE-UHFFFAOYSA-N
XLogP5.02
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.43
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[(3,4-difluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]benzoic acid?
The IUPAC name of 4-[3-[2-[(3,4-difluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]benzoic acid (CID 69242798) is 4-[3-[2-[(3,4-difluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]benzoic acid.
What is the SMILES notation for 4-[3-[2-[(3,4-difluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]benzoic acid?
The canonical SMILES for 4-[3-[2-[(3,4-difluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]benzoic acid is Cc1cc(C(F)(F)CCc2ccc(C(=O)O)cc2)cc(C(=O)NCc2ccc(F)c(F)c2)n1.
What is the InChIKey of 4-[3-[2-[(3,4-difluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]benzoic acid?
The InChIKey is OZBBOWRLEUGQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N2O3/c1-14-10-18(24(27,28)9-8-15-2-5-17(6-3-15)23(32)33)12-21(30-14)22(31)29-13-16-4-7-19(25)20(26)11-16/h2-7,10-12H,8-9,13H2,1H3,(H,29,31)(H,32,33).
What are the key properties of 4-[3-[2-[(3,4-difluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]benzoic acid?
4-[3-[2-[(3,4-difluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]benzoic acid has a molecular weight of 460.43 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[(3,4-difluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]benzoic acid is sourced from PubChem (CID 69242798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).