(2S,5R)-5-prop-1-ynyl-1-[2-[[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile

C23H26F3N3O2 — CID 10252297

IUPAC(2S,5R)-5-prop-1-ynyl-1-[2-[[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCC#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1CCC(Oc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H26F3N3O2/c1-2-3-18-8-9-19(14-27)29(18)22(30)15-28-17-6-12-21(13-7-17)31-20-10-4-16(5-11-20)23(24,25)26/h4-5,10-11,17-19,21,28H,6-9,12-13,15H2,1H3/t17?,18-,19-,21?/m0/s1
InChIKeyARQRELUDHZKQQO-JMDAGXMHSA-N
MW433.47 g/mol
LogP3.89
Rot. Bonds5

About (2S,5R)-5-prop-1-ynyl-1-[2-[[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S,5R)-5-prop-1-ynyl-1-[2-[[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 10252297) has the molecular formula C23H26F3N3O2 and a molecular weight of 433.47 g/mol. Its IUPAC name is (2S,5R)-5-prop-1-ynyl-1-[2-[[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,5R)-5-prop-1-ynyl-1-[2-[[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID10252297
Molecular FormulaC23H26F3N3O2
Molecular Weight433.47 g/mol
Exact Mass433.20
IUPAC Name(2S,5R)-5-prop-1-ynyl-1-[2-[[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCC#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1CCC(Oc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H26F3N3O2/c1-2-3-18-8-9-19(14-27)29(18)22(30)15-28-17-6-12-21(13-7-17)31-20-10-4-16(5-11-20)23(24,25)26/h4-5,10-11,17-19,21,28H,6-9,12-13,15H2,1H3/t17?,18-,19-,21?/m0/s1
InChIKeyARQRELUDHZKQQO-JMDAGXMHSA-N
XLogP3.89
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-5-prop-1-ynyl-1-[2-[[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S,5R)-5-prop-1-ynyl-1-[2-[[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 10252297) is (2S,5R)-5-prop-1-ynyl-1-[2-[[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,5R)-5-prop-1-ynyl-1-[2-[[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,5R)-5-prop-1-ynyl-1-[2-[[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile is CC#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1CCC(Oc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of (2S,5R)-5-prop-1-ynyl-1-[2-[[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is ARQRELUDHZKQQO-JMDAGXMHSA-N. The full InChI is InChI=1S/C23H26F3N3O2/c1-2-3-18-8-9-19(14-27)29(18)22(30)15-28-17-6-12-21(13-7-17)31-20-10-4-16(5-11-20)23(24,25)26/h4-5,10-11,17-19,21,28H,6-9,12-13,15H2,1H3/t17?,18-,19-,21?/m0/s1.
What are the key properties of (2S,5R)-5-prop-1-ynyl-1-[2-[[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S,5R)-5-prop-1-ynyl-1-[2-[[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 433.47 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-prop-1-ynyl-1-[2-[[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 10252297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).