(2S,5R)-5-ethynyl-1-[2-[[1-[4-(trifluoromethoxy)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile

C22H24F3N3O3 — CID 87136804

IUPAC(2S,5R)-5-ethynyl-1-[2-[[1-[4-(trifluoromethoxy)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESC#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1(Oc2ccc(OC(F)(F)F)cc2)CCCCC1
InChIInChI=1S/C22H24F3N3O3/c1-2-16-6-7-17(14-26)28(16)20(29)15-27-21(12-4-3-5-13-21)30-18-8-10-19(11-9-18)31-22(23,24)25/h1,8-11,16-17,27H,3-7,12-13,15H2/t16-,17-/m0/s1
InChIKeyXULTZPHCEBMSSV-IRXDYDNUSA-N
MW435.45 g/mol
LogP3.73
Rot. Bonds6

About (2S,5R)-5-ethynyl-1-[2-[[1-[4-(trifluoromethoxy)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S,5R)-5-ethynyl-1-[2-[[1-[4-(trifluoromethoxy)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 87136804) has the molecular formula C22H24F3N3O3 and a molecular weight of 435.45 g/mol. Its IUPAC name is (2S,5R)-5-ethynyl-1-[2-[[1-[4-(trifluoromethoxy)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,5R)-5-ethynyl-1-[2-[[1-[4-(trifluoromethoxy)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID87136804
Molecular FormulaC22H24F3N3O3
Molecular Weight435.45 g/mol
Exact Mass435.18
IUPAC Name(2S,5R)-5-ethynyl-1-[2-[[1-[4-(trifluoromethoxy)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESC#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1(Oc2ccc(OC(F)(F)F)cc2)CCCCC1
InChIInChI=1S/C22H24F3N3O3/c1-2-16-6-7-17(14-26)28(16)20(29)15-27-21(12-4-3-5-13-21)30-18-8-10-19(11-9-18)31-22(23,24)25/h1,8-11,16-17,27H,3-7,12-13,15H2/t16-,17-/m0/s1
InChIKeyXULTZPHCEBMSSV-IRXDYDNUSA-N
XLogP3.73
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-ethynyl-1-[2-[[1-[4-(trifluoromethoxy)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S,5R)-5-ethynyl-1-[2-[[1-[4-(trifluoromethoxy)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 87136804) is (2S,5R)-5-ethynyl-1-[2-[[1-[4-(trifluoromethoxy)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,5R)-5-ethynyl-1-[2-[[1-[4-(trifluoromethoxy)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,5R)-5-ethynyl-1-[2-[[1-[4-(trifluoromethoxy)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile is C#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1(Oc2ccc(OC(F)(F)F)cc2)CCCCC1.
What is the InChIKey of (2S,5R)-5-ethynyl-1-[2-[[1-[4-(trifluoromethoxy)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is XULTZPHCEBMSSV-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H24F3N3O3/c1-2-16-6-7-17(14-26)28(16)20(29)15-27-21(12-4-3-5-13-21)30-18-8-10-19(11-9-18)31-22(23,24)25/h1,8-11,16-17,27H,3-7,12-13,15H2/t16-,17-/m0/s1.
What are the key properties of (2S,5R)-5-ethynyl-1-[2-[[1-[4-(trifluoromethoxy)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S,5R)-5-ethynyl-1-[2-[[1-[4-(trifluoromethoxy)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 435.45 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-ethynyl-1-[2-[[1-[4-(trifluoromethoxy)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 87136804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).