4-[4-[4-[(3,4-dimethylphenyl)carbamoylamino]-3-fluorophenyl]phenyl]-2,2-dimethyl-4-oxobutanoic acid

C27H27FN2O4 — CID 11983438

IUPAC4-[4-[4-[(3,4-dimethylphenyl)carbamoylamino]-3-fluorophenyl]phenyl]-2,2-dimethyl-4-oxobutanoic acid
SMILESCc1ccc(NC(=O)Nc2ccc(-c3ccc(C(=O)CC(C)(C)C(=O)O)cc3)cc2F)cc1C
InChIInChI=1S/C27H27FN2O4/c1-16-5-11-21(13-17(16)2)29-26(34)30-23-12-10-20(14-22(23)28)18-6-8-19(9-7-18)24(31)15-27(3,4)25(32)33/h5-14H,15H2,1-4H3,(H,32,33)(H2,29,30,34)
InChIKeyYAKKAOBBXGLVBA-UHFFFAOYSA-N
MW462.52 g/mol
LogP6.44
Rot. Bonds7

About 4-[4-[4-[(3,4-dimethylphenyl)carbamoylamino]-3-fluorophenyl]phenyl]-2,2-dimethyl-4-oxobutanoic acid

4-[4-[4-[(3,4-dimethylphenyl)carbamoylamino]-3-fluorophenyl]phenyl]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 11983438) has the molecular formula C27H27FN2O4 and a molecular weight of 462.52 g/mol. Its IUPAC name is 4-[4-[4-[(3,4-dimethylphenyl)carbamoylamino]-3-fluorophenyl]phenyl]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[4-[(3,4-dimethylphenyl)carbamoylamino]-3-fluorophenyl]phenyl]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID11983438
Molecular FormulaC27H27FN2O4
Molecular Weight462.52 g/mol
Exact Mass462.20
IUPAC Name4-[4-[4-[(3,4-dimethylphenyl)carbamoylamino]-3-fluorophenyl]phenyl]-2,2-dimethyl-4-oxobutanoic acid
SMILESCc1ccc(NC(=O)Nc2ccc(-c3ccc(C(=O)CC(C)(C)C(=O)O)cc3)cc2F)cc1C
InChIInChI=1S/C27H27FN2O4/c1-16-5-11-21(13-17(16)2)29-26(34)30-23-12-10-20(14-22(23)28)18-6-8-19(9-7-18)24(31)15-27(3,4)25(32)33/h5-14H,15H2,1-4H3,(H,32,33)(H2,29,30,34)
InChIKeyYAKKAOBBXGLVBA-UHFFFAOYSA-N
XLogP6.44
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.52
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(3,4-dimethylphenyl)carbamoylamino]-3-fluorophenyl]phenyl]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[4-[4-[(3,4-dimethylphenyl)carbamoylamino]-3-fluorophenyl]phenyl]-2,2-dimethyl-4-oxobutanoic acid (CID 11983438) is 4-[4-[4-[(3,4-dimethylphenyl)carbamoylamino]-3-fluorophenyl]phenyl]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[4-[(3,4-dimethylphenyl)carbamoylamino]-3-fluorophenyl]phenyl]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[4-[(3,4-dimethylphenyl)carbamoylamino]-3-fluorophenyl]phenyl]-2,2-dimethyl-4-oxobutanoic acid is Cc1ccc(NC(=O)Nc2ccc(-c3ccc(C(=O)CC(C)(C)C(=O)O)cc3)cc2F)cc1C.
What is the InChIKey of 4-[4-[4-[(3,4-dimethylphenyl)carbamoylamino]-3-fluorophenyl]phenyl]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is YAKKAOBBXGLVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O4/c1-16-5-11-21(13-17(16)2)29-26(34)30-23-12-10-20(14-22(23)28)18-6-8-19(9-7-18)24(31)15-27(3,4)25(32)33/h5-14H,15H2,1-4H3,(H,32,33)(H2,29,30,34).
What are the key properties of 4-[4-[4-[(3,4-dimethylphenyl)carbamoylamino]-3-fluorophenyl]phenyl]-2,2-dimethyl-4-oxobutanoic acid?
4-[4-[4-[(3,4-dimethylphenyl)carbamoylamino]-3-fluorophenyl]phenyl]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 462.52 g/mol, XLogP of 6.44, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(3,4-dimethylphenyl)carbamoylamino]-3-fluorophenyl]phenyl]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 11983438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).