[3-[2-(hydroxymethyl)-6-phenyl-3-pyridinyl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone

C23H20F3N3O2 — CID 156815142

IUPAC[3-[2-(hydroxymethyl)-6-phenyl-3-pyridinyl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cn1)N1CCC(c2ccc(-c3ccccc3)nc2CO)C1
InChIInChI=1S/C23H20F3N3O2/c24-23(25,26)17-6-8-20(27-12-17)22(31)29-11-10-16(13-29)18-7-9-19(28-21(18)14-30)15-4-2-1-3-5-15/h1-9,12,16,30H,10-11,13-14H2
InChIKeyMZLCYCAAVJWANK-UHFFFAOYSA-N
MW427.43 g/mol
LogP4.28
Rot. Bonds4

About [3-[2-(hydroxymethyl)-6-phenyl-3-pyridinyl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone

[3-[2-(hydroxymethyl)-6-phenyl-3-pyridinyl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 156815142) has the molecular formula C23H20F3N3O2 and a molecular weight of 427.43 g/mol. Its IUPAC name is [3-[2-(hydroxymethyl)-6-phenyl-3-pyridinyl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[3-[2-(hydroxymethyl)-6-phenyl-3-pyridinyl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID156815142
Molecular FormulaC23H20F3N3O2
Molecular Weight427.43 g/mol
Exact Mass427.15
IUPAC Name[3-[2-(hydroxymethyl)-6-phenyl-3-pyridinyl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cn1)N1CCC(c2ccc(-c3ccccc3)nc2CO)C1
InChIInChI=1S/C23H20F3N3O2/c24-23(25,26)17-6-8-20(27-12-17)22(31)29-11-10-16(13-29)18-7-9-19(28-21(18)14-30)15-4-2-1-3-5-15/h1-9,12,16,30H,10-11,13-14H2
InChIKeyMZLCYCAAVJWANK-UHFFFAOYSA-N
XLogP4.28
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(hydroxymethyl)-6-phenyl-3-pyridinyl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The IUPAC name of [3-[2-(hydroxymethyl)-6-phenyl-3-pyridinyl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (CID 156815142) is [3-[2-(hydroxymethyl)-6-phenyl-3-pyridinyl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone.
What is the SMILES notation for [3-[2-(hydroxymethyl)-6-phenyl-3-pyridinyl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The canonical SMILES for [3-[2-(hydroxymethyl)-6-phenyl-3-pyridinyl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is O=C(c1ccc(C(F)(F)F)cn1)N1CCC(c2ccc(-c3ccccc3)nc2CO)C1.
What is the InChIKey of [3-[2-(hydroxymethyl)-6-phenyl-3-pyridinyl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is MZLCYCAAVJWANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O2/c24-23(25,26)17-6-8-20(27-12-17)22(31)29-11-10-16(13-29)18-7-9-19(28-21(18)14-30)15-4-2-1-3-5-15/h1-9,12,16,30H,10-11,13-14H2.
What are the key properties of [3-[2-(hydroxymethyl)-6-phenyl-3-pyridinyl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
[3-[2-(hydroxymethyl)-6-phenyl-3-pyridinyl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 427.43 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(hydroxymethyl)-6-phenyl-3-pyridinyl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 156815142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).