3-[2-[(1-cyclohexyl-2,2,2-trifluoroethyl)amino]-2-oxoethyl]imidazole-4-carboxylic acid

C14H18F3N3O3 — CID 166303701

IUPAC3-[2-[(1-cyclohexyl-2,2,2-trifluoroethyl)amino]-2-oxoethyl]imidazole-4-carboxylic acid
SMILESO=C(Cn1cncc1C(=O)O)NC(C1CCCCC1)C(F)(F)F
InChIInChI=1S/C14H18F3N3O3/c15-14(16,17)12(9-4-2-1-3-5-9)19-11(21)7-20-8-18-6-10(20)13(22)23/h6,8-9,12H,1-5,7H2,(H,19,21)(H,22,23)
InChIKeyGQBKPSQRYTWHDA-UHFFFAOYSA-N
MW333.31 g/mol
LogP2.21
Rot. Bonds5

About 3-[2-[(1-cyclohexyl-2,2,2-trifluoroethyl)amino]-2-oxoethyl]imidazole-4-carboxylic acid

3-[2-[(1-cyclohexyl-2,2,2-trifluoroethyl)amino]-2-oxoethyl]imidazole-4-carboxylic acid (PubChem CID 166303701) has the molecular formula C14H18F3N3O3 and a molecular weight of 333.31 g/mol. Its IUPAC name is 3-[2-[(1-cyclohexyl-2,2,2-trifluoroethyl)amino]-2-oxoethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(1-cyclohexyl-2,2,2-trifluoroethyl)amino]-2-oxoethyl]imidazole-4-carboxylic acid
PubChem CID166303701
Molecular FormulaC14H18F3N3O3
Molecular Weight333.31 g/mol
Exact Mass333.13
IUPAC Name3-[2-[(1-cyclohexyl-2,2,2-trifluoroethyl)amino]-2-oxoethyl]imidazole-4-carboxylic acid
SMILESO=C(Cn1cncc1C(=O)O)NC(C1CCCCC1)C(F)(F)F
InChIInChI=1S/C14H18F3N3O3/c15-14(16,17)12(9-4-2-1-3-5-9)19-11(21)7-20-8-18-6-10(20)13(22)23/h6,8-9,12H,1-5,7H2,(H,19,21)(H,22,23)
InChIKeyGQBKPSQRYTWHDA-UHFFFAOYSA-N
XLogP2.21
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1-cyclohexyl-2,2,2-trifluoroethyl)amino]-2-oxoethyl]imidazole-4-carboxylic acid?
The IUPAC name of 3-[2-[(1-cyclohexyl-2,2,2-trifluoroethyl)amino]-2-oxoethyl]imidazole-4-carboxylic acid (CID 166303701) is 3-[2-[(1-cyclohexyl-2,2,2-trifluoroethyl)amino]-2-oxoethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 3-[2-[(1-cyclohexyl-2,2,2-trifluoroethyl)amino]-2-oxoethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 3-[2-[(1-cyclohexyl-2,2,2-trifluoroethyl)amino]-2-oxoethyl]imidazole-4-carboxylic acid is O=C(Cn1cncc1C(=O)O)NC(C1CCCCC1)C(F)(F)F.
What is the InChIKey of 3-[2-[(1-cyclohexyl-2,2,2-trifluoroethyl)amino]-2-oxoethyl]imidazole-4-carboxylic acid?
The InChIKey is GQBKPSQRYTWHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O3/c15-14(16,17)12(9-4-2-1-3-5-9)19-11(21)7-20-8-18-6-10(20)13(22)23/h6,8-9,12H,1-5,7H2,(H,19,21)(H,22,23).
What are the key properties of 3-[2-[(1-cyclohexyl-2,2,2-trifluoroethyl)amino]-2-oxoethyl]imidazole-4-carboxylic acid?
3-[2-[(1-cyclohexyl-2,2,2-trifluoroethyl)amino]-2-oxoethyl]imidazole-4-carboxylic acid has a molecular weight of 333.31 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1-cyclohexyl-2,2,2-trifluoroethyl)amino]-2-oxoethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 166303701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).