1-[[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

C20H25F2NO4 — CID 120544305

IUPAC1-[[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(CNC(=O)C2(c3ccc(F)cc3F)CCOCC2)CCCCC1
InChIInChI=1S/C20H25F2NO4/c21-14-4-5-15(16(22)12-14)20(8-10-27-11-9-20)17(24)23-13-19(18(25)26)6-2-1-3-7-19/h4-5,12H,1-3,6-11,13H2,(H,23,24)(H,25,26)
InChIKeyGKJQFFGCDAGIHO-UHFFFAOYSA-N
MW381.42 g/mol
LogP3.16
Rot. Bonds5

About 1-[[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

1-[[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 120544305) has the molecular formula C20H25F2NO4 and a molecular weight of 381.42 g/mol. Its IUPAC name is 1-[[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID120544305
Molecular FormulaC20H25F2NO4
Molecular Weight381.42 g/mol
Exact Mass381.18
IUPAC Name1-[[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(CNC(=O)C2(c3ccc(F)cc3F)CCOCC2)CCCCC1
InChIInChI=1S/C20H25F2NO4/c21-14-4-5-15(16(22)12-14)20(8-10-27-11-9-20)17(24)23-13-19(18(25)26)6-2-1-3-7-19/h4-5,12H,1-3,6-11,13H2,(H,23,24)(H,25,26)
InChIKeyGKJQFFGCDAGIHO-UHFFFAOYSA-N
XLogP3.16
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-(2,4-difluorophenyl)oxane-4-carboxylic acid
CID 64561177
1-[[(4-phenyloxane-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120544882
2-[4-[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]-2-fluorophenyl]acetic acid
CID 122109753
1-[[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 122108599
4-[[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542025
1-[[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 81369835
4-(2,4-difluorophenyl)-N-[(1-methylpyrazol-3-yl)methyl]oxane-4-carboxamide
CID 146085454
1-[[[2-(4-fluorophenyl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 81362285
cis-(1R,3S)-3-[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678235
3-[[1-(2,4-difluorophenyl)cyclopentanecarbonyl]amino]butanoic acid
CID 120522765
4-[[(1-aminocyclohexanecarbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115439913
4-(2,4-difluorophenyl)-N-(3-hydroxy-4-pyridinyl)oxane-4-carboxamide
CID 86786273

Frequently Asked Questions

What is the IUPAC name of 1-[[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 120544305) is 1-[[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1(CNC(=O)C2(c3ccc(F)cc3F)CCOCC2)CCCCC1.
What is the InChIKey of 1-[[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is GKJQFFGCDAGIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2NO4/c21-14-4-5-15(16(22)12-14)20(8-10-27-11-9-20)17(24)23-13-19(18(25)26)6-2-1-3-7-19/h4-5,12H,1-3,6-11,13H2,(H,23,24)(H,25,26).
What are the key properties of 1-[[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
1-[[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 381.42 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120544305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).