(2S)-1-[4-[C-[(5R)-2-amino-5-methylcyclopenten-1-yl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]-2-[4-(trifluoromethyl)phenyl]ethanone

C26H34F3N5O — CID 88990804

IUPAC(2S)-1-[4-[C-[(5R)-2-amino-5-methylcyclopenten-1-yl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESC=C/N=C(\C1=C(N)CC[C@H]1C)N1CCN(C(=O)[C@@H](c2ccc(C(F)(F)F)cc2)[C@@H]2CCCN2)CC1
InChIInChI=1S/C26H34F3N5O/c1-3-31-24(22-17(2)6-11-20(22)30)33-13-15-34(16-14-33)25(35)23(21-5-4-12-32-21)18-7-9-19(10-8-18)26(27,28)29/h3,7-10,17,21,23,32H,1,4-6,11-16,30H2,2H3/b31-24+/t17-,21+,23+/m1/s1
InChIKeyMYBKDGWBQAXOPX-CPGLUCQBSA-N
MW489.59 g/mol
LogP3.87
Rot. Bonds5

About (2S)-1-[4-[C-[(5R)-2-amino-5-methylcyclopenten-1-yl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]-2-[4-(trifluoromethyl)phenyl]ethanone

(2S)-1-[4-[C-[(5R)-2-amino-5-methylcyclopenten-1-yl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 88990804) has the molecular formula C26H34F3N5O and a molecular weight of 489.59 g/mol. Its IUPAC name is (2S)-1-[4-[C-[(5R)-2-amino-5-methylcyclopenten-1-yl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name(2S)-1-[4-[C-[(5R)-2-amino-5-methylcyclopenten-1-yl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID88990804
Molecular FormulaC26H34F3N5O
Molecular Weight489.59 g/mol
Exact Mass489.27
IUPAC Name(2S)-1-[4-[C-[(5R)-2-amino-5-methylcyclopenten-1-yl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESC=C/N=C(\C1=C(N)CC[C@H]1C)N1CCN(C(=O)[C@@H](c2ccc(C(F)(F)F)cc2)[C@@H]2CCCN2)CC1
InChIInChI=1S/C26H34F3N5O/c1-3-31-24(22-17(2)6-11-20(22)30)33-13-15-34(16-14-33)25(35)23(21-5-4-12-32-21)18-7-9-19(10-8-18)26(27,28)29/h3,7-10,17,21,23,32H,1,4-6,11-16,30H2,2H3/b31-24+/t17-,21+,23+/m1/s1
InChIKeyMYBKDGWBQAXOPX-CPGLUCQBSA-N
XLogP3.87
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-1-[4-[C-[(5R)-2-amino-5-methylcyclopenten-1-yl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]-2-[4-(trifluoromethyl)phenyl]ethanone 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)-1-[4-[C-[(5R)-2-amino-5-methylcyclopenten-1-yl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of (2S)-1-[4-[C-[(5R)-2-amino-5-methylcyclopenten-1-yl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (CID 88990804) is (2S)-1-[4-[C-[(5R)-2-amino-5-methylcyclopenten-1-yl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for (2S)-1-[4-[C-[(5R)-2-amino-5-methylcyclopenten-1-yl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for (2S)-1-[4-[C-[(5R)-2-amino-5-methylcyclopenten-1-yl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is C=C/N=C(\C1=C(N)CC[C@H]1C)N1CCN(C(=O)[C@@H](c2ccc(C(F)(F)F)cc2)[C@@H]2CCCN2)CC1.
What is the InChIKey of (2S)-1-[4-[C-[(5R)-2-amino-5-methylcyclopenten-1-yl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is MYBKDGWBQAXOPX-CPGLUCQBSA-N. The full InChI is InChI=1S/C26H34F3N5O/c1-3-31-24(22-17(2)6-11-20(22)30)33-13-15-34(16-14-33)25(35)23(21-5-4-12-32-21)18-7-9-19(10-8-18)26(27,28)29/h3,7-10,17,21,23,32H,1,4-6,11-16,30H2,2H3/b31-24+/t17-,21+,23+/m1/s1.
What are the key properties of (2S)-1-[4-[C-[(5R)-2-amino-5-methylcyclopenten-1-yl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
(2S)-1-[4-[C-[(5R)-2-amino-5-methylcyclopenten-1-yl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]-2-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 489.59 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[C-[(5R)-2-amino-5-methylcyclopenten-1-yl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 88990804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).