[(3R)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone

C23H22F3N3O — CID 42458728

IUPAC[(3R)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)[C@@H]1CCCN(Cc2cccn2-c2ccccn2)C1
InChIInChI=1S/C23H22F3N3O/c24-23(25,26)19-8-3-6-17(14-19)22(30)18-7-4-12-28(15-18)16-20-9-5-13-29(20)21-10-1-2-11-27-21/h1-3,5-6,8-11,13-14,18H,4,7,12,15-16H2/t18-/m1/s1
InChIKeyQVUVLAQDTAVPNA-GOSISDBHSA-N
MW413.44 g/mol
LogP4.99
Rot. Bonds5

About [(3R)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone

[(3R)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 42458728) has the molecular formula C23H22F3N3O and a molecular weight of 413.44 g/mol. Its IUPAC name is [(3R)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(3R)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID42458728
Molecular FormulaC23H22F3N3O
Molecular Weight413.44 g/mol
Exact Mass413.17
IUPAC Name[(3R)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)[C@@H]1CCCN(Cc2cccn2-c2ccccn2)C1
InChIInChI=1S/C23H22F3N3O/c24-23(25,26)19-8-3-6-17(14-19)22(30)18-7-4-12-28(15-18)16-20-9-5-13-29(20)21-10-1-2-11-27-21/h1-3,5-6,8-11,13-14,18H,4,7,12,15-16H2/t18-/m1/s1
InChIKeyQVUVLAQDTAVPNA-GOSISDBHSA-N
XLogP4.99
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3R)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

(4-chlorophenyl)-[(3R)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]methanone
CID 42520305
[1-(2-pyridin-2-ylethyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 72906775
2-[2-[[3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrol-1-yl]pyridine
CID 45167297
[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 45243704
[1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 45236227
[(3R)-1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 30853529
(E)-3-pyridin-2-yl-1-[3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]prop-2-en-1-one
CID 45185730
[1-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 45195099
5-[[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione
CID 95455940
1-[4-[[3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 45188337
[(3S)-1-cyclobutylpiperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 25456675
N-phenyl-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-amine
CID 45244125

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(3R)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 42458728) is [(3R)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(3R)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(3R)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone is O=C(c1cccc(C(F)(F)F)c1)[C@@H]1CCCN(Cc2cccn2-c2ccccn2)C1.
What is the InChIKey of [(3R)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is QVUVLAQDTAVPNA-GOSISDBHSA-N. The full InChI is InChI=1S/C23H22F3N3O/c24-23(25,26)19-8-3-6-17(14-19)22(30)18-7-4-12-28(15-18)16-20-9-5-13-29(20)21-10-1-2-11-27-21/h1-3,5-6,8-11,13-14,18H,4,7,12,15-16H2/t18-/m1/s1.
What are the key properties of [(3R)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone?
[(3R)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 413.44 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 42458728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).