1-[(1S,2R)-2-[1-(3,3-difluorocyclobutyl)ethylamino]cyclohexyl]triazole-4-carboxylic acid

C15H22F2N4O2 — CID 167828579

IUPAC1-[(1S,2R)-2-[1-(3,3-difluorocyclobutyl)ethylamino]cyclohexyl]triazole-4-carboxylic acid
SMILESCC(N[C@@H]1CCCC[C@@H]1n1cc(C(=O)O)nn1)C1CC(F)(F)C1
InChIInChI=1S/C15H22F2N4O2/c1-9(10-6-15(16,17)7-10)18-11-4-2-3-5-13(11)21-8-12(14(22)23)19-20-21/h8-11,13,18H,2-7H2,1H3,(H,22,23)/t9?,11-,13+/m1/s1
InChIKeyMEGSCOCLYOJWPZ-WPLSFSDESA-N
MW328.36 g/mol
LogP2.48
Rot. Bonds5

About 1-[(1S,2R)-2-[1-(3,3-difluorocyclobutyl)ethylamino]cyclohexyl]triazole-4-carboxylic acid

1-[(1S,2R)-2-[1-(3,3-difluorocyclobutyl)ethylamino]cyclohexyl]triazole-4-carboxylic acid (PubChem CID 167828579) has the molecular formula C15H22F2N4O2 and a molecular weight of 328.36 g/mol. Its IUPAC name is 1-[(1S,2R)-2-[1-(3,3-difluorocyclobutyl)ethylamino]cyclohexyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(1S,2R)-2-[1-(3,3-difluorocyclobutyl)ethylamino]cyclohexyl]triazole-4-carboxylic acid
PubChem CID167828579
Molecular FormulaC15H22F2N4O2
Molecular Weight328.36 g/mol
Exact Mass328.17
IUPAC Name1-[(1S,2R)-2-[1-(3,3-difluorocyclobutyl)ethylamino]cyclohexyl]triazole-4-carboxylic acid
SMILESCC(N[C@@H]1CCCC[C@@H]1n1cc(C(=O)O)nn1)C1CC(F)(F)C1
InChIInChI=1S/C15H22F2N4O2/c1-9(10-6-15(16,17)7-10)18-11-4-2-3-5-13(11)21-8-12(14(22)23)19-20-21/h8-11,13,18H,2-7H2,1H3,(H,22,23)/t9?,11-,13+/m1/s1
InChIKeyMEGSCOCLYOJWPZ-WPLSFSDESA-N
XLogP2.48
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-2-[1-(3,3-difluorocyclobutyl)ethylamino]cyclohexyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[(1S,2R)-2-[1-(3,3-difluorocyclobutyl)ethylamino]cyclohexyl]triazole-4-carboxylic acid (CID 167828579) is 1-[(1S,2R)-2-[1-(3,3-difluorocyclobutyl)ethylamino]cyclohexyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(1S,2R)-2-[1-(3,3-difluorocyclobutyl)ethylamino]cyclohexyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[(1S,2R)-2-[1-(3,3-difluorocyclobutyl)ethylamino]cyclohexyl]triazole-4-carboxylic acid is CC(N[C@@H]1CCCC[C@@H]1n1cc(C(=O)O)nn1)C1CC(F)(F)C1.
What is the InChIKey of 1-[(1S,2R)-2-[1-(3,3-difluorocyclobutyl)ethylamino]cyclohexyl]triazole-4-carboxylic acid?
The InChIKey is MEGSCOCLYOJWPZ-WPLSFSDESA-N. The full InChI is InChI=1S/C15H22F2N4O2/c1-9(10-6-15(16,17)7-10)18-11-4-2-3-5-13(11)21-8-12(14(22)23)19-20-21/h8-11,13,18H,2-7H2,1H3,(H,22,23)/t9?,11-,13+/m1/s1.
What are the key properties of 1-[(1S,2R)-2-[1-(3,3-difluorocyclobutyl)ethylamino]cyclohexyl]triazole-4-carboxylic acid?
1-[(1S,2R)-2-[1-(3,3-difluorocyclobutyl)ethylamino]cyclohexyl]triazole-4-carboxylic acid has a molecular weight of 328.36 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-2-[1-(3,3-difluorocyclobutyl)ethylamino]cyclohexyl]triazole-4-carboxylic acid is sourced from PubChem (CID 167828579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).