4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamoyl]cyclohexane-1-carboxylic acid

C12H17F3N2O4 — CID 120674432

IUPAC4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(CNC(=O)C1CCC(C(=O)O)CC1)NCC(F)(F)F
InChIInChI=1S/C12H17F3N2O4/c13-12(14,15)6-17-9(18)5-16-10(19)7-1-3-8(4-2-7)11(20)21/h7-8H,1-6H2,(H,16,19)(H,17,18)(H,20,21)
InChIKeyOSBRGBQEGDIWIQ-UHFFFAOYSA-N
MW310.27 g/mol
LogP0.67
Rot. Bonds5

About 4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamoyl]cyclohexane-1-carboxylic acid

4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120674432) has the molecular formula C12H17F3N2O4 and a molecular weight of 310.27 g/mol. Its IUPAC name is 4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID120674432
Molecular FormulaC12H17F3N2O4
Molecular Weight310.27 g/mol
Exact Mass310.11
IUPAC Name4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(CNC(=O)C1CCC(C(=O)O)CC1)NCC(F)(F)F
InChIInChI=1S/C12H17F3N2O4/c13-12(14,15)6-17-9(18)5-16-10(19)7-1-3-8(4-2-7)11(20)21/h7-8H,1-6H2,(H,16,19)(H,17,18)(H,20,21)
InChIKeyOSBRGBQEGDIWIQ-UHFFFAOYSA-N
XLogP0.67
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 120674432) is 4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamoyl]cyclohexane-1-carboxylic acid is O=C(CNC(=O)C1CCC(C(=O)O)CC1)NCC(F)(F)F.
What is the InChIKey of 4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is OSBRGBQEGDIWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O4/c13-12(14,15)6-17-9(18)5-16-10(19)7-1-3-8(4-2-7)11(20)21/h7-8H,1-6H2,(H,16,19)(H,17,18)(H,20,21).
What are the key properties of 4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamoyl]cyclohexane-1-carboxylic acid?
4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 310.27 g/mol, XLogP of 0.67, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120674432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).