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

C22H24F3N3O3 — CID 11774901

IUPAC(5S)-5-ethynyl-1-[2-[[4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESC#C[C@@H]1CCC(C#N)N1C(=O)CNC1CCC(Oc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C22H24F3N3O3/c1-2-16-5-6-17(13-26)28(16)21(29)14-27-15-3-7-18(8-4-15)30-19-9-11-20(12-10-19)31-22(23,24)25/h1,9-12,15-18,27H,3-8,14H2/t15?,16-,17?,18?/m1/s1
InChIKeyCSVIMKJZFIOWQH-JYJOREJMSA-N
MW435.45 g/mol
LogP3.38
Rot. Bonds6

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

(5S)-5-ethynyl-1-[2-[[4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 11774901) has the molecular formula C22H24F3N3O3 and a molecular weight of 435.45 g/mol. Its IUPAC name is (5S)-5-ethynyl-1-[2-[[4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(5S)-5-ethynyl-1-[2-[[4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID11774901
Molecular FormulaC22H24F3N3O3
Molecular Weight435.45 g/mol
Exact Mass435.18
IUPAC Name(5S)-5-ethynyl-1-[2-[[4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESC#C[C@@H]1CCC(C#N)N1C(=O)CNC1CCC(Oc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C22H24F3N3O3/c1-2-16-5-6-17(13-26)28(16)21(29)14-27-15-3-7-18(8-4-15)30-19-9-11-20(12-10-19)31-22(23,24)25/h1,9-12,15-18,27H,3-8,14H2/t15?,16-,17?,18?/m1/s1
InChIKeyCSVIMKJZFIOWQH-JYJOREJMSA-N
XLogP3.38
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 ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (5S)-5-ethynyl-1-[2-[[4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (5S)-5-ethynyl-1-[2-[[4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 11774901) is (5S)-5-ethynyl-1-[2-[[4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (5S)-5-ethynyl-1-[2-[[4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (5S)-5-ethynyl-1-[2-[[4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile is C#C[C@@H]1CCC(C#N)N1C(=O)CNC1CCC(Oc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of (5S)-5-ethynyl-1-[2-[[4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is CSVIMKJZFIOWQH-JYJOREJMSA-N. The full InChI is InChI=1S/C22H24F3N3O3/c1-2-16-5-6-17(13-26)28(16)21(29)14-27-15-3-7-18(8-4-15)30-19-9-11-20(12-10-19)31-22(23,24)25/h1,9-12,15-18,27H,3-8,14H2/t15?,16-,17?,18?/m1/s1.
What are the key properties of (5S)-5-ethynyl-1-[2-[[4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
(5S)-5-ethynyl-1-[2-[[4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 435.45 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-ethynyl-1-[2-[[4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 11774901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).