1-[(3R)-3-[3-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-2H-imidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

C23H23ClFN3O2 — CID 175359388

IUPAC1-[(3R)-3-[3-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-2H-imidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](N2C=CN(c3ccc(OCc4ccc(Cl)cc4F)cc3)C2)C1
InChIInChI=1S/C23H23ClFN3O2/c1-2-23(29)26-10-9-20(14-26)28-12-11-27(16-28)19-5-7-21(8-6-19)30-15-17-3-4-18(24)13-22(17)25/h2-8,11-13,20H,1,9-10,14-16H2/t20-/m1/s1
InChIKeyODWGWZOXMLFQEG-HXUWFJFHSA-N
MW427.91 g/mol
LogP4.40
Rot. Bonds6

About 1-[(3R)-3-[3-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-2H-imidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[3-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-2H-imidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 175359388) has the molecular formula C23H23ClFN3O2 and a molecular weight of 427.91 g/mol. Its IUPAC name is 1-[(3R)-3-[3-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-2H-imidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[3-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-2H-imidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID175359388
Molecular FormulaC23H23ClFN3O2
Molecular Weight427.91 g/mol
Exact Mass427.15
IUPAC Name1-[(3R)-3-[3-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-2H-imidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](N2C=CN(c3ccc(OCc4ccc(Cl)cc4F)cc3)C2)C1
InChIInChI=1S/C23H23ClFN3O2/c1-2-23(29)26-10-9-20(14-26)28-12-11-27(16-28)19-5-7-21(8-6-19)30-15-17-3-4-18(24)13-22(17)25/h2-8,11-13,20H,1,9-10,14-16H2/t20-/m1/s1
InChIKeyODWGWZOXMLFQEG-HXUWFJFHSA-N
XLogP4.40
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[3-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-2H-imidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[3-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-2H-imidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 175359388) is 1-[(3R)-3-[3-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-2H-imidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[3-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-2H-imidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[3-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-2H-imidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](N2C=CN(c3ccc(OCc4ccc(Cl)cc4F)cc3)C2)C1.
What is the InChIKey of 1-[(3R)-3-[3-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-2H-imidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is ODWGWZOXMLFQEG-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H23ClFN3O2/c1-2-23(29)26-10-9-20(14-26)28-12-11-27(16-28)19-5-7-21(8-6-19)30-15-17-3-4-18(24)13-22(17)25/h2-8,11-13,20H,1,9-10,14-16H2/t20-/m1/s1.
What are the key properties of 1-[(3R)-3-[3-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-2H-imidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[3-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-2H-imidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 427.91 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[3-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-2H-imidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 175359388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).