5-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methylamino]pyrazine-2-carboxylic acid

C13H16F3N3O3 — CID 122055692

IUPAC5-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methylamino]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(NCC2(O)CCCC(C(F)(F)F)C2)cn1
InChIInChI=1S/C13H16F3N3O3/c14-13(15,16)8-2-1-3-12(22,4-8)7-19-10-6-17-9(5-18-10)11(20)21/h5-6,8,22H,1-4,7H2,(H,18,19)(H,20,21)
InChIKeyPXMQYANSLQREAL-UHFFFAOYSA-N
MW319.28 g/mol
LogP2.07
Rot. Bonds4

About 5-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methylamino]pyrazine-2-carboxylic acid

5-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methylamino]pyrazine-2-carboxylic acid (PubChem CID 122055692) has the molecular formula C13H16F3N3O3 and a molecular weight of 319.28 g/mol. Its IUPAC name is 5-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methylamino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methylamino]pyrazine-2-carboxylic acid
PubChem CID122055692
Molecular FormulaC13H16F3N3O3
Molecular Weight319.28 g/mol
Exact Mass319.11
IUPAC Name5-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methylamino]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(NCC2(O)CCCC(C(F)(F)F)C2)cn1
InChIInChI=1S/C13H16F3N3O3/c14-13(15,16)8-2-1-3-12(22,4-8)7-19-10-6-17-9(5-18-10)11(20)21/h5-6,8,22H,1-4,7H2,(H,18,19)(H,20,21)
InChIKeyPXMQYANSLQREAL-UHFFFAOYSA-N
XLogP2.07
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methylamino]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methylamino]pyrazine-2-carboxylic acid (CID 122055692) is 5-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methylamino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methylamino]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methylamino]pyrazine-2-carboxylic acid is O=C(O)c1cnc(NCC2(O)CCCC(C(F)(F)F)C2)cn1.
What is the InChIKey of 5-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methylamino]pyrazine-2-carboxylic acid?
The InChIKey is PXMQYANSLQREAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O3/c14-13(15,16)8-2-1-3-12(22,4-8)7-19-10-6-17-9(5-18-10)11(20)21/h5-6,8,22H,1-4,7H2,(H,18,19)(H,20,21).
What are the key properties of 5-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methylamino]pyrazine-2-carboxylic acid?
5-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methylamino]pyrazine-2-carboxylic acid has a molecular weight of 319.28 g/mol, XLogP of 2.07, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methylamino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 122055692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).