(2S,5R)-1-[2-[[4-[3-cyano-4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile

C23H23F3N4O2 — CID 10456118

IUPAC(2S,5R)-1-[2-[[4-[3-cyano-4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
SMILESC#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1CCC(Oc2ccc(C(F)(F)F)c(C#N)c2)CC1
InChIInChI=1S/C23H23F3N4O2/c1-2-17-5-6-18(13-28)30(17)22(31)14-29-16-3-7-19(8-4-16)32-20-9-10-21(23(24,25)26)15(11-20)12-27/h1,9-11,16-19,29H,3-8,14H2/t16?,17-,18-,19?/m0/s1
InChIKeyVWPAYNRIJHWONY-YBXZHIRMSA-N
MW444.46 g/mol
LogP3.37
Rot. Bonds5

About (2S,5R)-1-[2-[[4-[3-cyano-4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile

(2S,5R)-1-[2-[[4-[3-cyano-4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile (PubChem CID 10456118) has the molecular formula C23H23F3N4O2 and a molecular weight of 444.46 g/mol. Its IUPAC name is (2S,5R)-1-[2-[[4-[3-cyano-4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,5R)-1-[2-[[4-[3-cyano-4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
PubChem CID10456118
Molecular FormulaC23H23F3N4O2
Molecular Weight444.46 g/mol
Exact Mass444.18
IUPAC Name(2S,5R)-1-[2-[[4-[3-cyano-4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
SMILESC#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1CCC(Oc2ccc(C(F)(F)F)c(C#N)c2)CC1
InChIInChI=1S/C23H23F3N4O2/c1-2-17-5-6-18(13-28)30(17)22(31)14-29-16-3-7-19(8-4-16)32-20-9-10-21(23(24,25)26)15(11-20)12-27/h1,9-11,16-19,29H,3-8,14H2/t16?,17-,18-,19?/m0/s1
InChIKeyVWPAYNRIJHWONY-YBXZHIRMSA-N
XLogP3.37
TPSA89.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S,5R)-1-[2-[[4-[3-cyano-4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-[2-[[4-[3-cyano-4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile?
The IUPAC name of (2S,5R)-1-[2-[[4-[3-cyano-4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile (CID 10456118) is (2S,5R)-1-[2-[[4-[3-cyano-4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,5R)-1-[2-[[4-[3-cyano-4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,5R)-1-[2-[[4-[3-cyano-4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile is C#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1CCC(Oc2ccc(C(F)(F)F)c(C#N)c2)CC1.
What is the InChIKey of (2S,5R)-1-[2-[[4-[3-cyano-4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile?
The InChIKey is VWPAYNRIJHWONY-YBXZHIRMSA-N. The full InChI is InChI=1S/C23H23F3N4O2/c1-2-17-5-6-18(13-28)30(17)22(31)14-29-16-3-7-19(8-4-16)32-20-9-10-21(23(24,25)26)15(11-20)12-27/h1,9-11,16-19,29H,3-8,14H2/t16?,17-,18-,19?/m0/s1.
What are the key properties of (2S,5R)-1-[2-[[4-[3-cyano-4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile?
(2S,5R)-1-[2-[[4-[3-cyano-4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile has a molecular weight of 444.46 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-[2-[[4-[3-cyano-4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 10456118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).