4-(4-fluorophenyl)-4-[(2,3,4-trifluorobenzoyl)amino]butanoic acid

C17H13F4NO3 — CID 110671680

IUPAC4-(4-fluorophenyl)-4-[(2,3,4-trifluorobenzoyl)amino]butanoic acid
SMILESO=C(O)CCC(NC(=O)c1ccc(F)c(F)c1F)c1ccc(F)cc1
InChIInChI=1S/C17H13F4NO3/c18-10-3-1-9(2-4-10)13(7-8-14(23)24)22-17(25)11-5-6-12(19)16(21)15(11)20/h1-6,13H,7-8H2,(H,22,25)(H,23,24)
InChIKeyYZCPKOBEFFWRND-UHFFFAOYSA-N
MW355.29 g/mol
LogP3.58
Rot. Bonds6

About 4-(4-fluorophenyl)-4-[(2,3,4-trifluorobenzoyl)amino]butanoic acid

4-(4-fluorophenyl)-4-[(2,3,4-trifluorobenzoyl)amino]butanoic acid (PubChem CID 110671680) has the molecular formula C17H13F4NO3 and a molecular weight of 355.29 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-4-[(2,3,4-trifluorobenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name4-(4-fluorophenyl)-4-[(2,3,4-trifluorobenzoyl)amino]butanoic acid
PubChem CID110671680
Molecular FormulaC17H13F4NO3
Molecular Weight355.29 g/mol
Exact Mass355.08
IUPAC Name4-(4-fluorophenyl)-4-[(2,3,4-trifluorobenzoyl)amino]butanoic acid
SMILESO=C(O)CCC(NC(=O)c1ccc(F)c(F)c1F)c1ccc(F)cc1
InChIInChI=1S/C17H13F4NO3/c18-10-3-1-9(2-4-10)13(7-8-14(23)24)22-17(25)11-5-6-12(19)16(21)15(11)20/h1-6,13H,7-8H2,(H,22,25)(H,23,24)
InChIKeyYZCPKOBEFFWRND-UHFFFAOYSA-N
XLogP3.58
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.29
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-acetamido-4-(4-fluorophenyl)butanoic acid
CID 110671651
4-(4-fluorophenyl)-4-(phenoxycarbonylamino)butanoic acid
CID 110671683
(2S)-4-hydroxy-2-[(2,3,4-trifluorobenzoyl)amino]butanoic acid
CID 107822093
4-[3-(4-fluorophenyl)propanoylamino]-4-phenylbutanoic acid
CID 119201110
3-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 4558174
7-[(2,3,4-trifluorobenzoyl)amino]heptanoic acid
CID 79757091
3-[(2-chlorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 3806957
(3R)-3-benzamido-3-(4-fluorophenyl)propanoic acid
CID 717556
N-(1-aminopentan-3-yl)-2,3,4-trifluorobenzamide
CID 79749483
3-methyl-3-[(2,3,4-trifluorobenzoyl)amino]butanoic acid
CID 79749914
2,3,4-trifluoro-N-(4-hydroxypentan-2-yl)benzamide
CID 113376547
(2S)-3-methyl-2-[(2,3,4-trifluorobenzoyl)amino]pentanoic acid
CID 79749135

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-4-[(2,3,4-trifluorobenzoyl)amino]butanoic acid?
The IUPAC name of 4-(4-fluorophenyl)-4-[(2,3,4-trifluorobenzoyl)amino]butanoic acid (CID 110671680) is 4-(4-fluorophenyl)-4-[(2,3,4-trifluorobenzoyl)amino]butanoic acid.
What is the SMILES notation for 4-(4-fluorophenyl)-4-[(2,3,4-trifluorobenzoyl)amino]butanoic acid?
The canonical SMILES for 4-(4-fluorophenyl)-4-[(2,3,4-trifluorobenzoyl)amino]butanoic acid is O=C(O)CCC(NC(=O)c1ccc(F)c(F)c1F)c1ccc(F)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-4-[(2,3,4-trifluorobenzoyl)amino]butanoic acid?
The InChIKey is YZCPKOBEFFWRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F4NO3/c18-10-3-1-9(2-4-10)13(7-8-14(23)24)22-17(25)11-5-6-12(19)16(21)15(11)20/h1-6,13H,7-8H2,(H,22,25)(H,23,24).
What are the key properties of 4-(4-fluorophenyl)-4-[(2,3,4-trifluorobenzoyl)amino]butanoic acid?
4-(4-fluorophenyl)-4-[(2,3,4-trifluorobenzoyl)amino]butanoic acid has a molecular weight of 355.29 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-4-[(2,3,4-trifluorobenzoyl)amino]butanoic acid is sourced from PubChem (CID 110671680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).