4-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoylamino]butanoic acid

C14H16F3N3O4 — CID 122075740

IUPAC4-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)Nc1ccc(C(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C14H16F3N3O4/c15-14(16,17)8-19-12(23)9-3-5-10(6-4-9)20-13(24)18-7-1-2-11(21)22/h3-6H,1-2,7-8H2,(H,19,23)(H,21,22)(H2,18,20,24)
InChIKeyMJAMPXJUTFXXJI-UHFFFAOYSA-N
MW347.29 g/mol
LogP1.97
Rot. Bonds7

About 4-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoylamino]butanoic acid

4-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoylamino]butanoic acid (PubChem CID 122075740) has the molecular formula C14H16F3N3O4 and a molecular weight of 347.29 g/mol. Its IUPAC name is 4-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoylamino]butanoic acid
PubChem CID122075740
Molecular FormulaC14H16F3N3O4
Molecular Weight347.29 g/mol
Exact Mass347.11
IUPAC Name4-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)Nc1ccc(C(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C14H16F3N3O4/c15-14(16,17)8-19-12(23)9-3-5-10(6-4-9)20-13(24)18-7-1-2-11(21)22/h3-6H,1-2,7-8H2,(H,19,23)(H,21,22)(H2,18,20,24)
InChIKeyMJAMPXJUTFXXJI-UHFFFAOYSA-N
XLogP1.97
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(tert-butylcarbamoyl)phenyl]carbamoylamino]butanoic acid
CID 122075360
4-[(4-acetylphenyl)carbamoylamino]butanoic acid
CID 28511845
4-[(4-iodophenyl)carbamoylamino]butanoic acid
CID 61185530
4-(carbamoylamino)-N-(2,2,2-trifluoroethyl)benzamide
CID 47137889
4-(3-carboxypropylcarbamoyl)benzoic acid
CID 119112063
4-(3-aminopropanoylamino)-N-(2,2,2-trifluoroethyl)benzamide
CID 119290874
6-[(4-carbamoylphenyl)carbamoylamino]hexanoic acid
CID 61185640
7-[(4-fluorophenyl)carbamoylamino]heptanoic acid
CID 24689965
4-(pyridin-4-ylcarbamoylamino)butanoic acid
CID 108892691
4-(7-aminoheptanoylamino)-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride
CID 119726154
4-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 28511821
methyl 4-(2,2,2-trifluoroethylcarbamoylamino)benzoate
CID 115584006

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoylamino]butanoic acid (CID 122075740) is 4-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoylamino]butanoic acid is O=C(O)CCCNC(=O)Nc1ccc(C(=O)NCC(F)(F)F)cc1.
What is the InChIKey of 4-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoylamino]butanoic acid?
The InChIKey is MJAMPXJUTFXXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O4/c15-14(16,17)8-19-12(23)9-3-5-10(6-4-9)20-13(24)18-7-1-2-11(21)22/h3-6H,1-2,7-8H2,(H,19,23)(H,21,22)(H2,18,20,24).
What are the key properties of 4-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoylamino]butanoic acid?
4-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoylamino]butanoic acid has a molecular weight of 347.29 g/mol, XLogP of 1.97, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122075740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).