(4-chlorophenyl) 2-[2-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidine-1-carboxylate

C28H25ClFN3O2 — CID 118087398

IUPAC(4-chlorophenyl) 2-[2-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidine-1-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1)N1CCCC1c1ccccc1-c1cncn1CCc1ccc(F)cc1
InChIInChI=1S/C28H25ClFN3O2/c29-21-9-13-23(14-10-21)35-28(34)33-16-3-6-26(33)24-4-1-2-5-25(24)27-18-31-19-32(27)17-15-20-7-11-22(30)12-8-20/h1-2,4-5,7-14,18-19,26H,3,6,15-17H2
InChIKeyIJLZUTRYYRPDBI-UHFFFAOYSA-N
MW489.98 g/mol
LogP6.92
Rot. Bonds6

About (4-chlorophenyl) 2-[2-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidine-1-carboxylate

(4-chlorophenyl) 2-[2-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidine-1-carboxylate (PubChem CID 118087398) has the molecular formula C28H25ClFN3O2 and a molecular weight of 489.98 g/mol. Its IUPAC name is (4-chlorophenyl) 2-[2-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl) 2-[2-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidine-1-carboxylate
PubChem CID118087398
Molecular FormulaC28H25ClFN3O2
Molecular Weight489.98 g/mol
Exact Mass489.16
IUPAC Name(4-chlorophenyl) 2-[2-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidine-1-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1)N1CCCC1c1ccccc1-c1cncn1CCc1ccc(F)cc1
InChIInChI=1S/C28H25ClFN3O2/c29-21-9-13-23(14-10-21)35-28(34)33-16-3-6-26(33)24-4-1-2-5-25(24)27-18-31-19-32(27)17-15-20-7-11-22(30)12-8-20/h1-2,4-5,7-14,18-19,26H,3,6,15-17H2
InChIKeyIJLZUTRYYRPDBI-UHFFFAOYSA-N
XLogP6.92
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.98
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-[2-(3-methylimidazol-4-yl)phenyl]pyrrolidine-1-carboxylate
CID 134525051
tert-butyl 2-[2-[3-(3-hydroxypropyl)imidazol-4-yl]phenyl]pyrrolidine-1-carboxylate;3-imidazol-1-ylpropan-1-ol;methane
CID 159447617
(4-chlorophenyl) 2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate
CID 76583006
N-[5-[2-[4-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide
CID 118077639
(1S)-1-[2-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]ethanamine
CID 125466541
3-[3-[2-(4-chlorophenyl)ethyl]imidazol-4-yl]pyridin-4-amine
CID 114718909
(4-nitrophenyl) (2S)-2-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 176905756
6-[(2S)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-2-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxylic acid
CID 125024140
1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 94080739
tert-butyl (2S)-2-(2-pyridin-4-ylphenyl)pyrrolidine-1-carboxylate
CID 164551558
1-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95053492
1-[1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanone
CID 142381557

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 2-[2-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of (4-chlorophenyl) 2-[2-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidine-1-carboxylate (CID 118087398) is (4-chlorophenyl) 2-[2-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for (4-chlorophenyl) 2-[2-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for (4-chlorophenyl) 2-[2-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidine-1-carboxylate is O=C(Oc1ccc(Cl)cc1)N1CCCC1c1ccccc1-c1cncn1CCc1ccc(F)cc1.
What is the InChIKey of (4-chlorophenyl) 2-[2-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidine-1-carboxylate?
The InChIKey is IJLZUTRYYRPDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN3O2/c29-21-9-13-23(14-10-21)35-28(34)33-16-3-6-26(33)24-4-1-2-5-25(24)27-18-31-19-32(27)17-15-20-7-11-22(30)12-8-20/h1-2,4-5,7-14,18-19,26H,3,6,15-17H2.
What are the key properties of (4-chlorophenyl) 2-[2-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidine-1-carboxylate?
(4-chlorophenyl) 2-[2-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidine-1-carboxylate has a molecular weight of 489.98 g/mol, XLogP of 6.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 2-[2-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118087398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).