[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone

C22H21F3N4O3 — CID 51346977

IUPAC[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone
SMILESCOc1nc(C(=O)N2CC[C@H](Oc3ccccc3C(F)(F)F)C2)ccc1-n1cnc(C)c1
InChIInChI=1S/C22H21F3N4O3/c1-14-11-29(13-26-14)18-8-7-17(27-20(18)31-2)21(30)28-10-9-15(12-28)32-19-6-4-3-5-16(19)22(23,24)25/h3-8,11,13,15H,9-10,12H2,1-2H3/t15-/m0/s1
InChIKeyYTXYIZPYCQIXPM-HNNXBMFYSA-N
MW446.43 g/mol
LogP3.90
Rot. Bonds5

About [6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone

[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone (PubChem CID 51346977) has the molecular formula C22H21F3N4O3 and a molecular weight of 446.43 g/mol. Its IUPAC name is [6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone
PubChem CID51346977
Molecular FormulaC22H21F3N4O3
Molecular Weight446.43 g/mol
Exact Mass446.16
IUPAC Name[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone
SMILESCOc1nc(C(=O)N2CC[C@H](Oc3ccccc3C(F)(F)F)C2)ccc1-n1cnc(C)c1
InChIInChI=1S/C22H21F3N4O3/c1-14-11-29(13-26-14)18-8-7-17(27-20(18)31-2)21(30)28-10-9-15(12-28)32-19-6-4-3-5-16(19)22(23,24)25/h3-8,11,13,15H,9-10,12H2,1-2H3/t15-/m0/s1
InChIKeyYTXYIZPYCQIXPM-HNNXBMFYSA-N
XLogP3.90
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone?
The IUPAC name of [6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone (CID 51346977) is [6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone?
The canonical SMILES for [6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone is COc1nc(C(=O)N2CC[C@H](Oc3ccccc3C(F)(F)F)C2)ccc1-n1cnc(C)c1.
What is the InChIKey of [6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone?
The InChIKey is YTXYIZPYCQIXPM-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21F3N4O3/c1-14-11-29(13-26-14)18-8-7-17(27-20(18)31-2)21(30)28-10-9-15(12-28)32-19-6-4-3-5-16(19)22(23,24)25/h3-8,11,13,15H,9-10,12H2,1-2H3/t15-/m0/s1.
What are the key properties of [6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone?
[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone has a molecular weight of 446.43 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 51346977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).