5-(furan-2-ylmethylamino)-5-oxo-3-[4-(trifluoromethyl)phenyl]pentanoic acid

C17H16F3NO4 — CID 2826232

IUPAC5-(furan-2-ylmethylamino)-5-oxo-3-[4-(trifluoromethyl)phenyl]pentanoic acid
SMILESO=C(O)CC(CC(=O)NCc1ccco1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H16F3NO4/c18-17(19,20)13-5-3-11(4-6-13)12(9-16(23)24)8-15(22)21-10-14-2-1-7-25-14/h1-7,12H,8-10H2,(H,21,22)(H,23,24)
InChIKeyABHSOIKWKFEVLM-UHFFFAOYSA-N
MW355.31 g/mol
LogP3.56
Rot. Bonds7

About 5-(furan-2-ylmethylamino)-5-oxo-3-[4-(trifluoromethyl)phenyl]pentanoic acid

5-(furan-2-ylmethylamino)-5-oxo-3-[4-(trifluoromethyl)phenyl]pentanoic acid (PubChem CID 2826232) has the molecular formula C17H16F3NO4 and a molecular weight of 355.31 g/mol. Its IUPAC name is 5-(furan-2-ylmethylamino)-5-oxo-3-[4-(trifluoromethyl)phenyl]pentanoic acid.

Molecular Properties

Compound Name5-(furan-2-ylmethylamino)-5-oxo-3-[4-(trifluoromethyl)phenyl]pentanoic acid
PubChem CID2826232
Molecular FormulaC17H16F3NO4
Molecular Weight355.31 g/mol
Exact Mass355.10
IUPAC Name5-(furan-2-ylmethylamino)-5-oxo-3-[4-(trifluoromethyl)phenyl]pentanoic acid
SMILESO=C(O)CC(CC(=O)NCc1ccco1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H16F3NO4/c18-17(19,20)13-5-3-11(4-6-13)12(9-16(23)24)8-15(22)21-10-14-2-1-7-25-14/h1-7,12H,8-10H2,(H,21,22)(H,23,24)
InChIKeyABHSOIKWKFEVLM-UHFFFAOYSA-N
XLogP3.56
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-5-(furan-2-ylmethylamino)-5-oxo-3-thiophen-2-ylpentanoic acid
CID 94708709
N-(furan-2-ylmethyl)-3,3-diphenylpropanamide
CID 2259031
N-[(2S)-1-(furan-2-ylmethylamino)-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethyl)benzamide
CID 110351272
N-(furan-2-ylmethyl)-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 24700728
3-(1-benzyl-5-nitroindol-3-yl)-N-(furan-2-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide
CID 83279167
3-amino-N-(furan-2-ylmethyl)butanamide
CID 60835501
5-(benzylamino)-5-oxo-3-phenylpentanoic acid
CID 70196436
2-[[4-(furan-2-ylmethylamino)-4-oxobutanoyl]amino]acetic acid
CID 82042115
2-(furan-2-ylmethylamino)-2-[4-(trifluoromethyl)phenyl]acetonitrile
CID 84816650
2-amino-N-(furan-2-ylmethyl)acetamide
CID 7130773
N-[1-(furan-2-yl)propan-2-yl]-4-(trifluoromethyl)benzamide
CID 4253008
N-(furan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 38254434

Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-ylmethylamino)-5-oxo-3-[4-(trifluoromethyl)phenyl]pentanoic acid?
The IUPAC name of 5-(furan-2-ylmethylamino)-5-oxo-3-[4-(trifluoromethyl)phenyl]pentanoic acid (CID 2826232) is 5-(furan-2-ylmethylamino)-5-oxo-3-[4-(trifluoromethyl)phenyl]pentanoic acid.
What is the SMILES notation for 5-(furan-2-ylmethylamino)-5-oxo-3-[4-(trifluoromethyl)phenyl]pentanoic acid?
The canonical SMILES for 5-(furan-2-ylmethylamino)-5-oxo-3-[4-(trifluoromethyl)phenyl]pentanoic acid is O=C(O)CC(CC(=O)NCc1ccco1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-(furan-2-ylmethylamino)-5-oxo-3-[4-(trifluoromethyl)phenyl]pentanoic acid?
The InChIKey is ABHSOIKWKFEVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO4/c18-17(19,20)13-5-3-11(4-6-13)12(9-16(23)24)8-15(22)21-10-14-2-1-7-25-14/h1-7,12H,8-10H2,(H,21,22)(H,23,24).
What are the key properties of 5-(furan-2-ylmethylamino)-5-oxo-3-[4-(trifluoromethyl)phenyl]pentanoic acid?
5-(furan-2-ylmethylamino)-5-oxo-3-[4-(trifluoromethyl)phenyl]pentanoic acid has a molecular weight of 355.31 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-ylmethylamino)-5-oxo-3-[4-(trifluoromethyl)phenyl]pentanoic acid is sourced from PubChem (CID 2826232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).