4-[[benzyl(2,2-difluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid

C17H22F2N2O3 — CID 122024359

IUPAC4-[[benzyl(2,2-difluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)N(Cc2ccccc2)CC(F)F)CC1
InChIInChI=1S/C17H22F2N2O3/c18-15(19)11-21(10-12-4-2-1-3-5-12)17(24)20-14-8-6-13(7-9-14)16(22)23/h1-5,13-15H,6-11H2,(H,20,24)(H,22,23)
InChIKeyHCSLXSKVVXJCTM-UHFFFAOYSA-N
MW340.37 g/mol
LogP3.11
Rot. Bonds6

About 4-[[benzyl(2,2-difluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid

4-[[benzyl(2,2-difluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 122024359) has the molecular formula C17H22F2N2O3 and a molecular weight of 340.37 g/mol. Its IUPAC name is 4-[[benzyl(2,2-difluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[benzyl(2,2-difluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID122024359
Molecular FormulaC17H22F2N2O3
Molecular Weight340.37 g/mol
Exact Mass340.16
IUPAC Name4-[[benzyl(2,2-difluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)N(Cc2ccccc2)CC(F)F)CC1
InChIInChI=1S/C17H22F2N2O3/c18-15(19)11-21(10-12-4-2-1-3-5-12)17(24)20-14-8-6-13(7-9-14)16(22)23/h1-5,13-15H,6-11H2,(H,20,24)(H,22,23)
InChIKeyHCSLXSKVVXJCTM-UHFFFAOYSA-N
XLogP3.11
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[benzyl(2,2-difluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120673939
1-benzyl-3-(1-cyclopropylpiperidin-4-yl)-1-(2,2-difluoroethyl)urea
CID 71919617
4-[[benzyl(cyclobutylmethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122025029
4-[[benzyl(oxan-4-ylmethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122023573
4-[[benzyl(furan-2-ylmethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122025242
3-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-benzyl-1-(2,2-difluoroethyl)urea
CID 97082093
4-[3-[acetyl(benzyl)amino]propanoylamino]cyclohexane-1-carboxylic acid
CID 119229266
4-[[cyclopropylmethyl-[(4-hydroxyphenyl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122023364
1-benzyl-1-(2,2-difluoroethyl)-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea
CID 97225282
4-[[(4-cyanophenyl)methyl-propylcarbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122025120
4-[[(2-bromophenyl)methyl-ethylcarbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122024060
4-[[ethyl(2-ethylbutyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 61437333

Frequently Asked Questions

What is the IUPAC name of 4-[[benzyl(2,2-difluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[benzyl(2,2-difluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid (CID 122024359) is 4-[[benzyl(2,2-difluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[benzyl(2,2-difluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[benzyl(2,2-difluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NC(=O)N(Cc2ccccc2)CC(F)F)CC1.
What is the InChIKey of 4-[[benzyl(2,2-difluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is HCSLXSKVVXJCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O3/c18-15(19)11-21(10-12-4-2-1-3-5-12)17(24)20-14-8-6-13(7-9-14)16(22)23/h1-5,13-15H,6-11H2,(H,20,24)(H,22,23).
What are the key properties of 4-[[benzyl(2,2-difluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid?
4-[[benzyl(2,2-difluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 340.37 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[benzyl(2,2-difluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122024359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).