[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone

C23H22F3N3O3 — CID 46899093

IUPAC[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CC[C@H](Oc3ccccc3C(F)(F)F)C2)ccc1-n1cnc(C)c1
InChIInChI=1S/C23H22F3N3O3/c1-15-12-29(14-27-15)19-8-7-16(11-21(19)31-2)22(30)28-10-9-17(13-28)32-20-6-4-3-5-18(20)23(24,25)26/h3-8,11-12,14,17H,9-10,13H2,1-2H3/t17-/m0/s1
InChIKeyGUKAITWZVSZGQX-KRWDZBQOSA-N
MW445.44 g/mol
LogP4.50
Rot. Bonds5

About [3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone

[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone (PubChem CID 46899093) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is [3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone
PubChem CID46899093
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC Name[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CC[C@H](Oc3ccccc3C(F)(F)F)C2)ccc1-n1cnc(C)c1
InChIInChI=1S/C23H22F3N3O3/c1-15-12-29(14-27-15)19-8-7-16(11-21(19)31-2)22(30)28-10-9-17(13-28)32-20-6-4-3-5-18(20)23(24,25)26/h3-8,11-12,14,17H,9-10,13H2,1-2H3/t17-/m0/s1
InChIKeyGUKAITWZVSZGQX-KRWDZBQOSA-N
XLogP4.50
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone?
The IUPAC name of [3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone (CID 46899093) is [3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone is COc1cc(C(=O)N2CC[C@H](Oc3ccccc3C(F)(F)F)C2)ccc1-n1cnc(C)c1.
What is the InChIKey of [3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone?
The InChIKey is GUKAITWZVSZGQX-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c1-15-12-29(14-27-15)19-8-7-16(11-21(19)31-2)22(30)28-10-9-17(13-28)32-20-6-4-3-5-18(20)23(24,25)26/h3-8,11-12,14,17H,9-10,13H2,1-2H3/t17-/m0/s1.
What are the key properties of [3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone?
[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone has a molecular weight of 445.44 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 46899093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).