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

C23H23F3N4O2 — CID 87136734

IUPAC(2S,5R)-1-[2-[[1-[2-cyano-3-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
SMILESC#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1(Oc2cccc(C(F)(F)F)c2C#N)CCCCC1
InChIInChI=1S/C23H23F3N4O2/c1-2-16-9-10-17(13-27)30(16)21(31)15-29-22(11-4-3-5-12-22)32-20-8-6-7-19(18(20)14-28)23(24,25)26/h1,6-8,16-17,29H,3-5,9-12,15H2/t16-,17-/m0/s1
InChIKeyQBMCIXTZDUBIQV-IRXDYDNUSA-N
MW444.46 g/mol
LogP3.72
Rot. Bonds5

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

(2S,5R)-1-[2-[[1-[2-cyano-3-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile (PubChem CID 87136734) has the molecular formula C23H23F3N4O2 and a molecular weight of 444.46 g/mol. Its IUPAC name is (2S,5R)-1-[2-[[1-[2-cyano-3-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,5R)-1-[2-[[1-[2-cyano-3-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
PubChem CID87136734
Molecular FormulaC23H23F3N4O2
Molecular Weight444.46 g/mol
Exact Mass444.18
IUPAC Name(2S,5R)-1-[2-[[1-[2-cyano-3-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
SMILESC#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1(Oc2cccc(C(F)(F)F)c2C#N)CCCCC1
InChIInChI=1S/C23H23F3N4O2/c1-2-16-9-10-17(13-27)30(16)21(31)15-29-22(11-4-3-5-12-22)32-20-8-6-7-19(18(20)14-28)23(24,25)26/h1,6-8,16-17,29H,3-5,9-12,15H2/t16-,17-/m0/s1
InChIKeyQBMCIXTZDUBIQV-IRXDYDNUSA-N
XLogP3.72
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 ≤ 53.72
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)-1-[2-[[1-[2-cyano-3-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile?
The IUPAC name of (2S,5R)-1-[2-[[1-[2-cyano-3-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile (CID 87136734) is (2S,5R)-1-[2-[[1-[2-cyano-3-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,5R)-1-[2-[[1-[2-cyano-3-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,5R)-1-[2-[[1-[2-cyano-3-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile is C#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1(Oc2cccc(C(F)(F)F)c2C#N)CCCCC1.
What is the InChIKey of (2S,5R)-1-[2-[[1-[2-cyano-3-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile?
The InChIKey is QBMCIXTZDUBIQV-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H23F3N4O2/c1-2-16-9-10-17(13-27)30(16)21(31)15-29-22(11-4-3-5-12-22)32-20-8-6-7-19(18(20)14-28)23(24,25)26/h1,6-8,16-17,29H,3-5,9-12,15H2/t16-,17-/m0/s1.
What are the key properties of (2S,5R)-1-[2-[[1-[2-cyano-3-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile?
(2S,5R)-1-[2-[[1-[2-cyano-3-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile has a molecular weight of 444.46 g/mol, XLogP of 3.72, 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-[[1-[2-cyano-3-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 87136734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).