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

C24H21F3N2O3 — CID 69244825

IUPAC4-[3-[2-[(3,4-difluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]benzoic acid
SMILESCc1cc(C(F)CCc2ccc(C(=O)O)cc2)cc(C(=O)NCc2ccc(F)c(F)c2)n1
InChIInChI=1S/C24H21F3N2O3/c1-14-10-18(19(25)8-4-15-2-6-17(7-3-15)24(31)32)12-22(29-14)23(30)28-13-16-5-9-20(26)21(27)11-16/h2-3,5-7,9-12,19H,4,8,13H2,1H3,(H,28,30)(H,31,32)
InChIKeyQNXRJMNLXWARLA-UHFFFAOYSA-N
MW442.44 g/mol
LogP4.94
Rot. Bonds8

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

4-[3-[2-[(3,4-difluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]benzoic acid (PubChem CID 69244825) has the molecular formula C24H21F3N2O3 and a molecular weight of 442.44 g/mol. Its IUPAC name is 4-[3-[2-[(3,4-difluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[2-[(3,4-difluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]benzoic acid
PubChem CID69244825
Molecular FormulaC24H21F3N2O3
Molecular Weight442.44 g/mol
Exact Mass442.15
IUPAC Name4-[3-[2-[(3,4-difluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]benzoic acid
SMILESCc1cc(C(F)CCc2ccc(C(=O)O)cc2)cc(C(=O)NCc2ccc(F)c(F)c2)n1
InChIInChI=1S/C24H21F3N2O3/c1-14-10-18(19(25)8-4-15-2-6-17(7-3-15)24(31)32)12-22(29-14)23(30)28-13-16-5-9-20(26)21(27)11-16/h2-3,5-7,9-12,19H,4,8,13H2,1H3,(H,28,30)(H,31,32)
InChIKeyQNXRJMNLXWARLA-UHFFFAOYSA-N
XLogP4.94
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 54.94
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-fluoropropyl]benzoic acid?
The IUPAC name of 4-[3-[2-[(3,4-difluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]benzoic acid (CID 69244825) is 4-[3-[2-[(3,4-difluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]benzoic acid.
What is the SMILES notation for 4-[3-[2-[(3,4-difluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]benzoic acid?
The canonical SMILES for 4-[3-[2-[(3,4-difluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]benzoic acid is Cc1cc(C(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-fluoropropyl]benzoic acid?
The InChIKey is QNXRJMNLXWARLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O3/c1-14-10-18(19(25)8-4-15-2-6-17(7-3-15)24(31)32)12-22(29-14)23(30)28-13-16-5-9-20(26)21(27)11-16/h2-3,5-7,9-12,19H,4,8,13H2,1H3,(H,28,30)(H,31,32).
What are the key properties of 4-[3-[2-[(3,4-difluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]benzoic acid?
4-[3-[2-[(3,4-difluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]benzoic acid has a molecular weight of 442.44 g/mol, XLogP of 4.94, 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-fluoropropyl]benzoic acid is sourced from PubChem (CID 69244825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).