(2R)-1-[4-[2-(4-benzylphenyl)ethynyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride

C26H25ClN2O — CID 118096611

IUPAC(2R)-1-[4-[2-(4-benzylphenyl)ethynyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.NC(=O)[C@H]1CCCN1c1ccc(C#Cc2ccc(Cc3ccccc3)cc2)cc1
InChIInChI=1S/C26H24N2O.ClH/c27-26(29)25-7-4-18-28(25)24-16-14-21(15-17-24)9-8-20-10-12-23(13-11-20)19-22-5-2-1-3-6-22;/h1-3,5-6,10-17,25H,4,7,18-19H2,(H2,27,29);1H/t25-;/m1./s1
InChIKeyBQJIWWYROIROQP-VQIWEWKSSA-N
MW416.95 g/mol
LogP4.55
Rot. Bonds4

About (2R)-1-[4-[2-(4-benzylphenyl)ethynyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride

(2R)-1-[4-[2-(4-benzylphenyl)ethynyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 118096611) has the molecular formula C26H25ClN2O and a molecular weight of 416.95 g/mol. Its IUPAC name is (2R)-1-[4-[2-(4-benzylphenyl)ethynyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2R)-1-[4-[2-(4-benzylphenyl)ethynyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID118096611
Molecular FormulaC26H25ClN2O
Molecular Weight416.95 g/mol
Exact Mass416.17
IUPAC Name(2R)-1-[4-[2-(4-benzylphenyl)ethynyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.NC(=O)[C@H]1CCCN1c1ccc(C#Cc2ccc(Cc3ccccc3)cc2)cc1
InChIInChI=1S/C26H24N2O.ClH/c27-26(29)25-7-4-18-28(25)24-16-14-21(15-17-24)9-8-20-10-12-23(13-11-20)19-22-5-2-1-3-6-22;/h1-3,5-6,10-17,25H,4,7,18-19H2,(H2,27,29);1H/t25-;/m1./s1
InChIKeyBQJIWWYROIROQP-VQIWEWKSSA-N
XLogP4.55
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (2R)-1-[4-[2-(4-benzylphenyl)ethynyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2R)-1-[4-[2-(4-benzylphenyl)ethynyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride (CID 118096611) is (2R)-1-[4-[2-(4-benzylphenyl)ethynyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2R)-1-[4-[2-(4-benzylphenyl)ethynyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2R)-1-[4-[2-(4-benzylphenyl)ethynyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride is Cl.NC(=O)[C@H]1CCCN1c1ccc(C#Cc2ccc(Cc3ccccc3)cc2)cc1.
What is the InChIKey of (2R)-1-[4-[2-(4-benzylphenyl)ethynyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is BQJIWWYROIROQP-VQIWEWKSSA-N. The full InChI is InChI=1S/C26H24N2O.ClH/c27-26(29)25-7-4-18-28(25)24-16-14-21(15-17-24)9-8-20-10-12-23(13-11-20)19-22-5-2-1-3-6-22;/h1-3,5-6,10-17,25H,4,7,18-19H2,(H2,27,29);1H/t25-;/m1./s1.
What are the key properties of (2R)-1-[4-[2-(4-benzylphenyl)ethynyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride?
(2R)-1-[4-[2-(4-benzylphenyl)ethynyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 416.95 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[2-(4-benzylphenyl)ethynyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 118096611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).