2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-N-methylacetamide

C13H20F3N5O2 — CID 155507538

IUPAC2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-N-methylacetamide
SMILESCNC(=O)Cc1nc([C@H]2CC[C@@H](O)[C@H](N)C2)n(CC(F)(F)F)n1
InChIInChI=1S/C13H20F3N5O2/c1-18-11(23)5-10-19-12(21(20-10)6-13(14,15)16)7-2-3-9(22)8(17)4-7/h7-9,22H,2-6,17H2,1H3,(H,18,23)/t7-,8+,9+/m0/s1
InChIKeyJQYRNXOYQPHJBX-DJLDLDEBSA-N
MW335.33 g/mol
LogP0.08
Rot. Bonds4

About 2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-N-methylacetamide

2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-N-methylacetamide (PubChem CID 155507538) has the molecular formula C13H20F3N5O2 and a molecular weight of 335.33 g/mol. Its IUPAC name is 2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-N-methylacetamide
PubChem CID155507538
Molecular FormulaC13H20F3N5O2
Molecular Weight335.33 g/mol
Exact Mass335.16
IUPAC Name2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-N-methylacetamide
SMILESCNC(=O)Cc1nc([C@H]2CC[C@@H](O)[C@H](N)C2)n(CC(F)(F)F)n1
InChIInChI=1S/C13H20F3N5O2/c1-18-11(23)5-10-19-12(21(20-10)6-13(14,15)16)7-2-3-9(22)8(17)4-7/h7-9,22H,2-6,17H2,1H3,(H,18,23)/t7-,8+,9+/m0/s1
InChIKeyJQYRNXOYQPHJBX-DJLDLDEBSA-N
XLogP0.08
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-N-methylacetamide?
The IUPAC name of 2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-N-methylacetamide (CID 155507538) is 2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-N-methylacetamide?
The canonical SMILES for 2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-N-methylacetamide is CNC(=O)Cc1nc([C@H]2CC[C@@H](O)[C@H](N)C2)n(CC(F)(F)F)n1.
What is the InChIKey of 2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-N-methylacetamide?
The InChIKey is JQYRNXOYQPHJBX-DJLDLDEBSA-N. The full InChI is InChI=1S/C13H20F3N5O2/c1-18-11(23)5-10-19-12(21(20-10)6-13(14,15)16)7-2-3-9(22)8(17)4-7/h7-9,22H,2-6,17H2,1H3,(H,18,23)/t7-,8+,9+/m0/s1.
What are the key properties of 2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-N-methylacetamide?
2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-N-methylacetamide has a molecular weight of 335.33 g/mol, XLogP of 0.08, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-N-methylacetamide is sourced from PubChem (CID 155507538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).