[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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Related Compounds

N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyridin-3-ylpyridin-2-yl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11330529
N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyridin-4-ylpyridin-2-yl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11387511
N-[2-((3S)-3-{[4-Hydroxy-4-(5-pyrazin-2-ylpyridin-2-yl)cyclohexyl]amino}pyrrolidin-1-yl)-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11421712
(R)-Phenyl[(2R,5S)-5-(4-{[4-(pyridin-2-ylmethyl)piperazin-1-yl]carbonyl}benzyl)pyrrolidin-2-yl]methanol
CID 67972431
(3S)-2-acetyl-3-(2-hydroxyethyl)-4-(3-pyridin-3-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
CID 53299851
6-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(isoquinoline-3-carbonyl)amino]methyl]pyridine-2-carboxylic acid
CID 122178107
US10633379, Example 89
CID 132010731
N-benzyl-N-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide
CID 162379727
[5-[2-(3-Fluorophenyl)ethynyl]-2-pyridinyl]-(3-hydroxy-3-phenylazetidin-1-yl)methanone
CID 70789078
N-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-N-propyl-2-[6-(trifluoromethyl)-3-pyridinyl]propanamide
CID 162379767
7-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-5-[4-(hydroxymethyl)phenyl]-9-methyl-8,9,10,11-tetrahydro-[1,4]diazocino[2,1-g][1,7]naphthyridine-6,13-dione
CID 19077358
US10239838, Example 14
CID 121413921

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).