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

C23H23F3N4O2 — CID 10388728

IUPAC(2S,5R)-1-[2-[[4-[3-cyano-5-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
SMILESC#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1CCC(Oc2cc(C#N)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H23F3N4O2/c1-2-18-5-6-19(13-28)30(18)22(31)14-29-17-3-7-20(8-4-17)32-21-10-15(12-27)9-16(11-21)23(24,25)26/h1,9-11,17-20,29H,3-8,14H2/t17?,18-,19-,20?/m0/s1
InChIKeyOMTXFLLVHBLGEH-NUVZVAJJSA-N
MW444.46 g/mol
LogP3.37
Rot. Bonds5

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

(2S,5R)-1-[2-[[4-[3-cyano-5-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile (PubChem CID 10388728) 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-5-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,5R)-1-[2-[[4-[3-cyano-5-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
PubChem CID10388728
Molecular FormulaC23H23F3N4O2
Molecular Weight444.46 g/mol
Exact Mass444.18
IUPAC Name(2S,5R)-1-[2-[[4-[3-cyano-5-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
SMILESC#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1CCC(Oc2cc(C#N)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H23F3N4O2/c1-2-18-5-6-19(13-28)30(18)22(31)14-29-17-3-7-20(8-4-17)32-21-10-15(12-27)9-16(11-21)23(24,25)26/h1,9-11,17-20,29H,3-8,14H2/t17?,18-,19-,20?/m0/s1
InChIKeyOMTXFLLVHBLGEH-NUVZVAJJSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-[2-[[4-[3-cyano-5-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile?
The IUPAC name of (2S,5R)-1-[2-[[4-[3-cyano-5-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile (CID 10388728) is (2S,5R)-1-[2-[[4-[3-cyano-5-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,5R)-1-[2-[[4-[3-cyano-5-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,5R)-1-[2-[[4-[3-cyano-5-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile is C#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1CCC(Oc2cc(C#N)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of (2S,5R)-1-[2-[[4-[3-cyano-5-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile?
The InChIKey is OMTXFLLVHBLGEH-NUVZVAJJSA-N. The full InChI is InChI=1S/C23H23F3N4O2/c1-2-18-5-6-19(13-28)30(18)22(31)14-29-17-3-7-20(8-4-17)32-21-10-15(12-27)9-16(11-21)23(24,25)26/h1,9-11,17-20,29H,3-8,14H2/t17?,18-,19-,20?/m0/s1.
What are the key properties of (2S,5R)-1-[2-[[4-[3-cyano-5-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile?
(2S,5R)-1-[2-[[4-[3-cyano-5-(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-5-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 10388728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).