2-[oxan-4-yl-[3-[2-(trifluoromethyl)phenyl]butanoyl]amino]acetic acid

C18H22F3NO4 — CID 119211337

IUPAC2-[oxan-4-yl-[3-[2-(trifluoromethyl)phenyl]butanoyl]amino]acetic acid
SMILESCC(CC(=O)N(CC(=O)O)C1CCOCC1)c1ccccc1C(F)(F)F
InChIInChI=1S/C18H22F3NO4/c1-12(14-4-2-3-5-15(14)18(19,20)21)10-16(23)22(11-17(24)25)13-6-8-26-9-7-13/h2-5,12-13H,6-11H2,1H3,(H,24,25)
InChIKeyCVPLZIKQBPDEOT-UHFFFAOYSA-N
MW373.37 g/mol
LogP3.29
Rot. Bonds6

About 2-[oxan-4-yl-[3-[2-(trifluoromethyl)phenyl]butanoyl]amino]acetic acid

2-[oxan-4-yl-[3-[2-(trifluoromethyl)phenyl]butanoyl]amino]acetic acid (PubChem CID 119211337) has the molecular formula C18H22F3NO4 and a molecular weight of 373.37 g/mol. Its IUPAC name is 2-[oxan-4-yl-[3-[2-(trifluoromethyl)phenyl]butanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[oxan-4-yl-[3-[2-(trifluoromethyl)phenyl]butanoyl]amino]acetic acid
PubChem CID119211337
Molecular FormulaC18H22F3NO4
Molecular Weight373.37 g/mol
Exact Mass373.15
IUPAC Name2-[oxan-4-yl-[3-[2-(trifluoromethyl)phenyl]butanoyl]amino]acetic acid
SMILESCC(CC(=O)N(CC(=O)O)C1CCOCC1)c1ccccc1C(F)(F)F
InChIInChI=1S/C18H22F3NO4/c1-12(14-4-2-3-5-15(14)18(19,20)21)10-16(23)22(11-17(24)25)13-6-8-26-9-7-13/h2-5,12-13H,6-11H2,1H3,(H,24,25)
InChIKeyCVPLZIKQBPDEOT-UHFFFAOYSA-N
XLogP3.29
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(3R)-3-(2-methylphenyl)butanoyl]-(oxan-4-yl)amino]propanoic acid
CID 124692265
3-[3-(2-methylphenyl)butanoyl-(oxan-4-yl)amino]propanoic acid
CID 122146320
3-[3-[2-(trifluoromethyl)phenyl]butanoylamino]butanoic acid
CID 119221373
2-[4-[3-[2-(trifluoromethyl)phenyl]butanoyl]morpholin-2-yl]acetic acid
CID 119248673
6-methyl-1-[3-[2-(trifluoromethyl)phenyl]butanoyl]piperidine-3-carboxylic acid
CID 122113516
(2S)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]butanoyl]morpholine-2-carboxylic acid
CID 124688478
N-piperidin-4-yl-3-[2-(trifluoromethyl)phenyl]butanamide;hydrochloride
CID 119389907
3-[2-hydroxy-3-(trifluoromethyl)phenyl]butanoic acid
CID 84706479
3-[2-(trifluoromethyl)phenyl]pentanedioic acid
CID 66618920
(3S)-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 94425338
2-[oxan-4-yl-[(1R,2S)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]acetic acid
CID 125151976
2-methyl-3-[3-[2-(trifluoromethyl)phenyl]butanoylamino]propanoic acid
CID 119237428

Frequently Asked Questions

What is the IUPAC name of 2-[oxan-4-yl-[3-[2-(trifluoromethyl)phenyl]butanoyl]amino]acetic acid?
The IUPAC name of 2-[oxan-4-yl-[3-[2-(trifluoromethyl)phenyl]butanoyl]amino]acetic acid (CID 119211337) is 2-[oxan-4-yl-[3-[2-(trifluoromethyl)phenyl]butanoyl]amino]acetic acid.
What is the SMILES notation for 2-[oxan-4-yl-[3-[2-(trifluoromethyl)phenyl]butanoyl]amino]acetic acid?
The canonical SMILES for 2-[oxan-4-yl-[3-[2-(trifluoromethyl)phenyl]butanoyl]amino]acetic acid is CC(CC(=O)N(CC(=O)O)C1CCOCC1)c1ccccc1C(F)(F)F.
What is the InChIKey of 2-[oxan-4-yl-[3-[2-(trifluoromethyl)phenyl]butanoyl]amino]acetic acid?
The InChIKey is CVPLZIKQBPDEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3NO4/c1-12(14-4-2-3-5-15(14)18(19,20)21)10-16(23)22(11-17(24)25)13-6-8-26-9-7-13/h2-5,12-13H,6-11H2,1H3,(H,24,25).
What are the key properties of 2-[oxan-4-yl-[3-[2-(trifluoromethyl)phenyl]butanoyl]amino]acetic acid?
2-[oxan-4-yl-[3-[2-(trifluoromethyl)phenyl]butanoyl]amino]acetic acid has a molecular weight of 373.37 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[oxan-4-yl-[3-[2-(trifluoromethyl)phenyl]butanoyl]amino]acetic acid is sourced from PubChem (CID 119211337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).