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

C22H24F3N3O2 — CID 10477164

IUPAC(2S,5R)-5-ethynyl-1-[2-[[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESC#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1CCC(Oc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H24F3N3O2/c1-2-17-7-8-18(13-26)28(17)21(29)14-27-16-5-11-20(12-6-16)30-19-9-3-15(4-10-19)22(23,24)25/h1,3-4,9-10,16-18,20,27H,5-8,11-12,14H2/t16?,17-,18-,20?/m0/s1
InChIKeyNLZWIGAGQGHOJT-NRGCRIOASA-N
MW419.45 g/mol
LogP3.50
Rot. Bonds5

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

(2S,5R)-5-ethynyl-1-[2-[[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 10477164) has the molecular formula C22H24F3N3O2 and a molecular weight of 419.45 g/mol. Its IUPAC name is (2S,5R)-5-ethynyl-1-[2-[[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,5R)-5-ethynyl-1-[2-[[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID10477164
Molecular FormulaC22H24F3N3O2
Molecular Weight419.45 g/mol
Exact Mass419.18
IUPAC Name(2S,5R)-5-ethynyl-1-[2-[[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESC#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1CCC(Oc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H24F3N3O2/c1-2-17-7-8-18(13-26)28(17)21(29)14-27-16-5-11-20(12-6-16)30-19-9-3-15(4-10-19)22(23,24)25/h1,3-4,9-10,16-18,20,27H,5-8,11-12,14H2/t16?,17-,18-,20?/m0/s1
InChIKeyNLZWIGAGQGHOJT-NRGCRIOASA-N
XLogP3.50
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S,5R)-5-ethynyl-1-[2-[[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 10477164) is (2S,5R)-5-ethynyl-1-[2-[[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,5R)-5-ethynyl-1-[2-[[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,5R)-5-ethynyl-1-[2-[[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile is C#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1CCC(Oc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of (2S,5R)-5-ethynyl-1-[2-[[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is NLZWIGAGQGHOJT-NRGCRIOASA-N. The full InChI is InChI=1S/C22H24F3N3O2/c1-2-17-7-8-18(13-26)28(17)21(29)14-27-16-5-11-20(12-6-16)30-19-9-3-15(4-10-19)22(23,24)25/h1,3-4,9-10,16-18,20,27H,5-8,11-12,14H2/t16?,17-,18-,20?/m0/s1.
What are the key properties of (2S,5R)-5-ethynyl-1-[2-[[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S,5R)-5-ethynyl-1-[2-[[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 419.45 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-ethynyl-1-[2-[[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 10477164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).