3-[4-(2,4-difluorophenyl)phenyl]-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid

C23H21F2N3O5 — CID 175004910

IUPAC3-[4-(2,4-difluorophenyl)phenyl]-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
SMILESCC1=CC(=O)C(NC(=O)NC(CC(=O)O)c2ccc(-c3ccc(F)cc3F)cc2)C(=O)N1C
InChIInChI=1S/C23H21F2N3O5/c1-12-9-19(29)21(22(32)28(12)2)27-23(33)26-18(11-20(30)31)14-5-3-13(4-6-14)16-8-7-15(24)10-17(16)25/h3-10,18,21H,11H2,1-2H3,(H,30,31)(H2,26,27,33)
InChIKeyGECCOFBURCYQRN-UHFFFAOYSA-N
MW457.43 g/mol
LogP2.76
Rot. Bonds6

About 3-[4-(2,4-difluorophenyl)phenyl]-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid

3-[4-(2,4-difluorophenyl)phenyl]-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid (PubChem CID 175004910) has the molecular formula C23H21F2N3O5 and a molecular weight of 457.43 g/mol. Its IUPAC name is 3-[4-(2,4-difluorophenyl)phenyl]-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[4-(2,4-difluorophenyl)phenyl]-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
PubChem CID175004910
Molecular FormulaC23H21F2N3O5
Molecular Weight457.43 g/mol
Exact Mass457.14
IUPAC Name3-[4-(2,4-difluorophenyl)phenyl]-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
SMILESCC1=CC(=O)C(NC(=O)NC(CC(=O)O)c2ccc(-c3ccc(F)cc3F)cc2)C(=O)N1C
InChIInChI=1S/C23H21F2N3O5/c1-12-9-19(29)21(22(32)28(12)2)27-23(33)26-18(11-20(30)31)14-5-3-13(4-6-14)16-8-7-15(24)10-17(16)25/h3-10,18,21H,11H2,1-2H3,(H,30,31)(H2,26,27,33)
InChIKeyGECCOFBURCYQRN-UHFFFAOYSA-N
XLogP2.76
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.43
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,4-difluorophenyl)phenyl]-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid?
The IUPAC name of 3-[4-(2,4-difluorophenyl)phenyl]-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid (CID 175004910) is 3-[4-(2,4-difluorophenyl)phenyl]-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[4-(2,4-difluorophenyl)phenyl]-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid?
The canonical SMILES for 3-[4-(2,4-difluorophenyl)phenyl]-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid is CC1=CC(=O)C(NC(=O)NC(CC(=O)O)c2ccc(-c3ccc(F)cc3F)cc2)C(=O)N1C.
What is the InChIKey of 3-[4-(2,4-difluorophenyl)phenyl]-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid?
The InChIKey is GECCOFBURCYQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O5/c1-12-9-19(29)21(22(32)28(12)2)27-23(33)26-18(11-20(30)31)14-5-3-13(4-6-14)16-8-7-15(24)10-17(16)25/h3-10,18,21H,11H2,1-2H3,(H,30,31)(H2,26,27,33).
What are the key properties of 3-[4-(2,4-difluorophenyl)phenyl]-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid?
3-[4-(2,4-difluorophenyl)phenyl]-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid has a molecular weight of 457.43 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,4-difluorophenyl)phenyl]-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 175004910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).