4-[2-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]cyclohexane-1-carboxylic acid

C15H20F3N3O2 — CID 69283186

IUPAC4-[2-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]cyclohexane-1-carboxylic acid
SMILESCN(CCC1CCC(C(=O)O)CC1)c1nccc(C(F)(F)F)n1
InChIInChI=1S/C15H20F3N3O2/c1-21(14-19-8-6-12(20-14)15(16,17)18)9-7-10-2-4-11(5-3-10)13(22)23/h6,8,10-11H,2-5,7,9H2,1H3,(H,22,23)
InChIKeyWGLSNKONGHWBJR-UHFFFAOYSA-N
MW331.34 g/mol
LogP3.21
Rot. Bonds5

About 4-[2-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]cyclohexane-1-carboxylic acid

4-[2-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]cyclohexane-1-carboxylic acid (PubChem CID 69283186) has the molecular formula C15H20F3N3O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is 4-[2-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]cyclohexane-1-carboxylic acid
PubChem CID69283186
Molecular FormulaC15H20F3N3O2
Molecular Weight331.34 g/mol
Exact Mass331.15
IUPAC Name4-[2-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]cyclohexane-1-carboxylic acid
SMILESCN(CCC1CCC(C(=O)O)CC1)c1nccc(C(F)(F)F)n1
InChIInChI=1S/C15H20F3N3O2/c1-21(14-19-8-6-12(20-14)15(16,17)18)9-7-10-2-4-11(5-3-10)13(22)23/h6,8,10-11H,2-5,7,9H2,1H3,(H,22,23)
InChIKeyWGLSNKONGHWBJR-UHFFFAOYSA-N
XLogP3.21
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]cyclohexane-1-carboxylic acid (CID 69283186) is 4-[2-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]cyclohexane-1-carboxylic acid is CN(CCC1CCC(C(=O)O)CC1)c1nccc(C(F)(F)F)n1.
What is the InChIKey of 4-[2-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]cyclohexane-1-carboxylic acid?
The InChIKey is WGLSNKONGHWBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O2/c1-21(14-19-8-6-12(20-14)15(16,17)18)9-7-10-2-4-11(5-3-10)13(22)23/h6,8,10-11H,2-5,7,9H2,1H3,(H,22,23).
What are the key properties of 4-[2-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]cyclohexane-1-carboxylic acid?
4-[2-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]cyclohexane-1-carboxylic acid has a molecular weight of 331.34 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 69283186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).