(2S,5R)-5-ethynyl-1-[2-[[1-[3-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile

C22H24F3N3O2 — CID 87136707

IUPAC(2S,5R)-5-ethynyl-1-[2-[[1-[3-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESC#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1(Oc2cccc(C(F)(F)F)c2)CCCCC1
InChIInChI=1S/C22H24F3N3O2/c1-2-17-9-10-18(14-26)28(17)20(29)15-27-21(11-4-3-5-12-21)30-19-8-6-7-16(13-19)22(23,24)25/h1,6-8,13,17-18,27H,3-5,9-12,15H2/t17-,18-/m0/s1
InChIKeyZGOVRMBJXUERFV-ROUUACIJSA-N
MW419.45 g/mol
LogP3.85
Rot. Bonds5

About (2S,5R)-5-ethynyl-1-[2-[[1-[3-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S,5R)-5-ethynyl-1-[2-[[1-[3-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 87136707) has the molecular formula C22H24F3N3O2 and a molecular weight of 419.45 g/mol. Its IUPAC name is (2S,5R)-5-ethynyl-1-[2-[[1-[3-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,5R)-5-ethynyl-1-[2-[[1-[3-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID87136707
Molecular FormulaC22H24F3N3O2
Molecular Weight419.45 g/mol
Exact Mass419.18
IUPAC Name(2S,5R)-5-ethynyl-1-[2-[[1-[3-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESC#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1(Oc2cccc(C(F)(F)F)c2)CCCCC1
InChIInChI=1S/C22H24F3N3O2/c1-2-17-9-10-18(14-26)28(17)20(29)15-27-21(11-4-3-5-12-21)30-19-8-6-7-16(13-19)22(23,24)25/h1,6-8,13,17-18,27H,3-5,9-12,15H2/t17-,18-/m0/s1
InChIKeyZGOVRMBJXUERFV-ROUUACIJSA-N
XLogP3.85
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 ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

(2S,5R)-1-[2-[[1-[2-cyano-3-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
CID 87136734
(2S,5R)-1-[2-[[1-(4-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
CID 87137066
(2S,5R)-5-ethynyl-1-[2-[[1-[2-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 87136980
(2R,5S)-1-[2-(2-phenylpropan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile;hydrochloride
CID 11667115
N-(1-cyanocyclohexyl)-3-(trifluoromethyl)benzamide
CID 60592180
N-prop-2-ynyl-3-[3-(trifluoromethyl)phenoxy]azetidine-1-carboxamide
CID 15053421
(2R,5S)-1-[2-[[1-(propoxymethyl)cyclopentyl]amino]acetyl]pyrrolidine-2,5-dicarbonitrile;hydrochloride
CID 11696096
1-[(3R,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 97077570
1-cyclobutyloxy-3-(trifluoromethyl)benzene
CID 124519367
2-amino-1-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanone
CID 66591548
1-[3-(trifluoromethyl)phenyl]cyclopentane-1-carbonitrile
CID 43119035
1-[[3-(trifluoromethyl)phenyl]methyl]cycloheptane-1-carbonitrile
CID 65389527

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-ethynyl-1-[2-[[1-[3-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S,5R)-5-ethynyl-1-[2-[[1-[3-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 87136707) is (2S,5R)-5-ethynyl-1-[2-[[1-[3-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,5R)-5-ethynyl-1-[2-[[1-[3-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,5R)-5-ethynyl-1-[2-[[1-[3-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile is C#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1(Oc2cccc(C(F)(F)F)c2)CCCCC1.
What is the InChIKey of (2S,5R)-5-ethynyl-1-[2-[[1-[3-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is ZGOVRMBJXUERFV-ROUUACIJSA-N. The full InChI is InChI=1S/C22H24F3N3O2/c1-2-17-9-10-18(14-26)28(17)20(29)15-27-21(11-4-3-5-12-21)30-19-8-6-7-16(13-19)22(23,24)25/h1,6-8,13,17-18,27H,3-5,9-12,15H2/t17-,18-/m0/s1.
What are the key properties of (2S,5R)-5-ethynyl-1-[2-[[1-[3-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S,5R)-5-ethynyl-1-[2-[[1-[3-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 419.45 g/mol, XLogP of 3.85, 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-[[1-[3-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 87136707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).