4-[4-[[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]phenoxy]butanoic acid

C19H24F3NO4 — CID 119247135

IUPAC4-[4-[[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccc(CNC(=O)C2CCCCC2C(F)(F)F)cc1
InChIInChI=1S/C19H24F3NO4/c20-19(21,22)16-5-2-1-4-15(16)18(26)23-12-13-7-9-14(10-8-13)27-11-3-6-17(24)25/h7-10,15-16H,1-6,11-12H2,(H,23,26)(H,24,25)
InChIKeyGDHCUGJAQAEKIW-UHFFFAOYSA-N
MW387.40 g/mol
LogP3.92
Rot. Bonds8

About 4-[4-[[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]phenoxy]butanoic acid

4-[4-[[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]phenoxy]butanoic acid (PubChem CID 119247135) has the molecular formula C19H24F3NO4 and a molecular weight of 387.40 g/mol. Its IUPAC name is 4-[4-[[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]phenoxy]butanoic acid
PubChem CID119247135
Molecular FormulaC19H24F3NO4
Molecular Weight387.40 g/mol
Exact Mass387.17
IUPAC Name4-[4-[[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccc(CNC(=O)C2CCCCC2C(F)(F)F)cc1
InChIInChI=1S/C19H24F3NO4/c20-19(21,22)16-5-2-1-4-15(16)18(26)23-12-13-7-9-14(10-8-13)27-11-3-6-17(24)25/h7-10,15-16H,1-6,11-12H2,(H,23,26)(H,24,25)
InChIKeyGDHCUGJAQAEKIW-UHFFFAOYSA-N
XLogP3.92
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[4-[[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]phenoxy]butanoic acid with MolForge

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Related Compounds

N-(pyridin-4-ylmethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 75415388
4-[4-[[(3-cyclopentyl-2-methylpropanoyl)amino]methyl]phenoxy]butanoic acid
CID 119247037
4-[4-[[(1-methylsulfonylpiperidine-2-carbonyl)amino]methyl]phenoxy]butanoic acid
CID 119247130
4-[4-[[(1-methylcycloheptanecarbonyl)amino]methyl]phenoxy]butanoic acid
CID 120527502
4-[4-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]butanoic acid
CID 67488219
4-[4-[(2,3-dihydro-1-benzothiophene-2-carbonylamino)methyl]phenoxy]butanoic acid
CID 119247068
cis-(1R,2S)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125131870
4-[4-[(2-ethylbutanoylamino)methyl]phenoxy]butanoic acid
CID 119247314
4-[4-[[[2-(4-ethylphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247424
4-[4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247341
4-[4-[(2-methylpentanoylamino)methyl]phenoxy]butanoic acid
CID 119247320
N-[(2-bromophenyl)methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 115583720

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]phenoxy]butanoic acid (CID 119247135) is 4-[4-[[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]phenoxy]butanoic acid is O=C(O)CCCOc1ccc(CNC(=O)C2CCCCC2C(F)(F)F)cc1.
What is the InChIKey of 4-[4-[[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]phenoxy]butanoic acid?
The InChIKey is GDHCUGJAQAEKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3NO4/c20-19(21,22)16-5-2-1-4-15(16)18(26)23-12-13-7-9-14(10-8-13)27-11-3-6-17(24)25/h7-10,15-16H,1-6,11-12H2,(H,23,26)(H,24,25).
What are the key properties of 4-[4-[[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]phenoxy]butanoic acid?
4-[4-[[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]phenoxy]butanoic acid has a molecular weight of 387.40 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]phenoxy]butanoic acid is sourced from PubChem (CID 119247135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).