[2-[3-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone

C27H30FN3O2 — CID 118077721

IUPAC[2-[3-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CCCC1c1cccc(-c2cncn2CCc2ccc(F)cc2)c1
InChIInChI=1S/C27H30FN3O2/c28-24-8-6-20(7-9-24)10-14-30-19-29-18-26(30)23-4-1-3-22(17-23)25-5-2-13-31(25)27(32)21-11-15-33-16-12-21/h1,3-4,6-9,17-19,21,25H,2,5,10-16H2
InChIKeyBQZBHBSPTADPNG-UHFFFAOYSA-N
MW447.55 g/mol
LogP5.02
Rot. Bonds6

About [2-[3-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone

[2-[3-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone (PubChem CID 118077721) has the molecular formula C27H30FN3O2 and a molecular weight of 447.55 g/mol. Its IUPAC name is [2-[3-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[2-[3-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone
PubChem CID118077721
Molecular FormulaC27H30FN3O2
Molecular Weight447.55 g/mol
Exact Mass447.23
IUPAC Name[2-[3-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CCCC1c1cccc(-c2cncn2CCc2ccc(F)cc2)c1
InChIInChI=1S/C27H30FN3O2/c28-24-8-6-20(7-9-24)10-14-30-19-29-18-26(30)23-4-1-3-22(17-23)25-5-2-13-31(25)27(32)21-11-15-33-16-12-21/h1,3-4,6-9,17-19,21,25H,2,5,10-16H2
InChIKeyBQZBHBSPTADPNG-UHFFFAOYSA-N
XLogP5.02
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.55
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

US10233190, Example 1439
CID 70874786
Methyl 4-[4-(4-fluorophenyl)-5-pyridin-4-ylimidazol-1-yl]butanoate
CID 10640817
1-(2-(3-(morpholinomethyl)phenyl)-4-(3-(trifluoromethyl)phenyl)-1H-imidazol-1-yl)ethanone
CID 53323994
2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]-1-(2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone
CID 73346314
2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone
CID 73352407
US10233190, Example 1511
CID 70914326
US10858362, Example 2
CID 122652351
4-ethoxy-1-[2-[5-(2-fluorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
CID 72040920
[2-[5-(3-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 72132309
1-[3-(4-Fluorophenyl)-5H,6H,7H,8H-imidazo[1,2-A]pyridine-6-carbonyl]pyrrolidine
CID 91924513
2-(3-Fluorophenyl)-1-[4-(5-methyl-2-phenyl-1H-imidazol-1-YL)piperidin-1-YL]ethan-1-one
CID 124047172
[4-[[1-[(4-Fluorophenyl)methyl]-5-methylimidazol-2-yl]methyl]piperidin-1-yl]-(oxolan-3-yl)methanone
CID 124053120

Frequently Asked Questions

What is the IUPAC name of [2-[3-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [2-[3-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone (CID 118077721) is [2-[3-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [2-[3-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [2-[3-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone is O=C(C1CCOCC1)N1CCCC1c1cccc(-c2cncn2CCc2ccc(F)cc2)c1.
What is the InChIKey of [2-[3-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone?
The InChIKey is BQZBHBSPTADPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O2/c28-24-8-6-20(7-9-24)10-14-30-19-29-18-26(30)23-4-1-3-22(17-23)25-5-2-13-31(25)27(32)21-11-15-33-16-12-21/h1,3-4,6-9,17-19,21,25H,2,5,10-16H2.
What are the key properties of [2-[3-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone?
[2-[3-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 447.55 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 118077721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).