5-(4-amino-4-oxobutyl)-2-carbamoyl-4,5-bis(4-fluoroanilino)cyclohexa-1,3-diene-1-carboxylic acid

C24H24F2N4O4 — CID 139653186

IUPAC5-(4-amino-4-oxobutyl)-2-carbamoyl-4,5-bis(4-fluoroanilino)cyclohexa-1,3-diene-1-carboxylic acid
SMILESNC(=O)CCCC1(Nc2ccc(F)cc2)CC(C(=O)O)=C(C(N)=O)C=C1Nc1ccc(F)cc1
InChIInChI=1S/C24H24F2N4O4/c25-14-3-7-16(8-4-14)29-20-12-18(22(28)32)19(23(33)34)13-24(20,11-1-2-21(27)31)30-17-9-5-15(26)6-10-17/h3-10,12,29-30H,1-2,11,13H2,(H2,27,31)(H2,28,32)(H,33,34)
InChIKeyRRUKJMRPGDFVMU-UHFFFAOYSA-N
MW470.48 g/mol
LogP3.04
Rot. Bonds10

About 5-(4-amino-4-oxobutyl)-2-carbamoyl-4,5-bis(4-fluoroanilino)cyclohexa-1,3-diene-1-carboxylic acid

5-(4-amino-4-oxobutyl)-2-carbamoyl-4,5-bis(4-fluoroanilino)cyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 139653186) has the molecular formula C24H24F2N4O4 and a molecular weight of 470.48 g/mol. Its IUPAC name is 5-(4-amino-4-oxobutyl)-2-carbamoyl-4,5-bis(4-fluoroanilino)cyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-(4-amino-4-oxobutyl)-2-carbamoyl-4,5-bis(4-fluoroanilino)cyclohexa-1,3-diene-1-carboxylic acid
PubChem CID139653186
Molecular FormulaC24H24F2N4O4
Molecular Weight470.48 g/mol
Exact Mass470.18
IUPAC Name5-(4-amino-4-oxobutyl)-2-carbamoyl-4,5-bis(4-fluoroanilino)cyclohexa-1,3-diene-1-carboxylic acid
SMILESNC(=O)CCCC1(Nc2ccc(F)cc2)CC(C(=O)O)=C(C(N)=O)C=C1Nc1ccc(F)cc1
InChIInChI=1S/C24H24F2N4O4/c25-14-3-7-16(8-4-14)29-20-12-18(22(28)32)19(23(33)34)13-24(20,11-1-2-21(27)31)30-17-9-5-15(26)6-10-17/h3-10,12,29-30H,1-2,11,13H2,(H2,27,31)(H2,28,32)(H,33,34)
InChIKeyRRUKJMRPGDFVMU-UHFFFAOYSA-N
XLogP3.04
TPSA147.54 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 53.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-4-oxobutyl)-2-carbamoyl-4,5-bis(4-fluoroanilino)cyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 5-(4-amino-4-oxobutyl)-2-carbamoyl-4,5-bis(4-fluoroanilino)cyclohexa-1,3-diene-1-carboxylic acid (CID 139653186) is 5-(4-amino-4-oxobutyl)-2-carbamoyl-4,5-bis(4-fluoroanilino)cyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 5-(4-amino-4-oxobutyl)-2-carbamoyl-4,5-bis(4-fluoroanilino)cyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 5-(4-amino-4-oxobutyl)-2-carbamoyl-4,5-bis(4-fluoroanilino)cyclohexa-1,3-diene-1-carboxylic acid is NC(=O)CCCC1(Nc2ccc(F)cc2)CC(C(=O)O)=C(C(N)=O)C=C1Nc1ccc(F)cc1.
What is the InChIKey of 5-(4-amino-4-oxobutyl)-2-carbamoyl-4,5-bis(4-fluoroanilino)cyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is RRUKJMRPGDFVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4O4/c25-14-3-7-16(8-4-14)29-20-12-18(22(28)32)19(23(33)34)13-24(20,11-1-2-21(27)31)30-17-9-5-15(26)6-10-17/h3-10,12,29-30H,1-2,11,13H2,(H2,27,31)(H2,28,32)(H,33,34).
What are the key properties of 5-(4-amino-4-oxobutyl)-2-carbamoyl-4,5-bis(4-fluoroanilino)cyclohexa-1,3-diene-1-carboxylic acid?
5-(4-amino-4-oxobutyl)-2-carbamoyl-4,5-bis(4-fluoroanilino)cyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 470.48 g/mol, XLogP of 3.04, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-4-oxobutyl)-2-carbamoyl-4,5-bis(4-fluoroanilino)cyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 139653186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).