[3-(dimethylamino)pyrrolidin-1-yl]-[(3R,5S)-1-(pyridin-4-ylmethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]methanone

C26H33F3N4O2 — CID 56855053

IUPAC[3-(dimethylamino)pyrrolidin-1-yl]-[(3R,5S)-1-(pyridin-4-ylmethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]methanone
SMILESCN(C)C1CCN(C(=O)[C@@H]2C[C@H](COc3cccc(C(F)(F)F)c3)CN(Cc3ccncc3)C2)C1
InChIInChI=1S/C26H33F3N4O2/c1-31(2)23-8-11-33(17-23)25(34)21-12-20(15-32(16-21)14-19-6-9-30-10-7-19)18-35-24-5-3-4-22(13-24)26(27,28)29/h3-7,9-10,13,20-21,23H,8,11-12,14-18H2,1-2H3/t20-,21+,23?/m0/s1
InChIKeyHKVCJVOXPRSIQF-ZOAFEQKISA-N
MW490.57 g/mol
LogP3.78
Rot. Bonds7

About [3-(dimethylamino)pyrrolidin-1-yl]-[(3R,5S)-1-(pyridin-4-ylmethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]methanone

[3-(dimethylamino)pyrrolidin-1-yl]-[(3R,5S)-1-(pyridin-4-ylmethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]methanone (PubChem CID 56855053) has the molecular formula C26H33F3N4O2 and a molecular weight of 490.57 g/mol. Its IUPAC name is [3-(dimethylamino)pyrrolidin-1-yl]-[(3R,5S)-1-(pyridin-4-ylmethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name[3-(dimethylamino)pyrrolidin-1-yl]-[(3R,5S)-1-(pyridin-4-ylmethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]methanone
PubChem CID56855053
Molecular FormulaC26H33F3N4O2
Molecular Weight490.57 g/mol
Exact Mass490.26
IUPAC Name[3-(dimethylamino)pyrrolidin-1-yl]-[(3R,5S)-1-(pyridin-4-ylmethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]methanone
SMILESCN(C)C1CCN(C(=O)[C@@H]2C[C@H](COc3cccc(C(F)(F)F)c3)CN(Cc3ccncc3)C2)C1
InChIInChI=1S/C26H33F3N4O2/c1-31(2)23-8-11-33(17-23)25(34)21-12-20(15-32(16-21)14-19-6-9-30-10-7-19)18-35-24-5-3-4-22(13-24)26(27,28)29/h3-7,9-10,13,20-21,23H,8,11-12,14-18H2,1-2H3/t20-,21+,23?/m0/s1
InChIKeyHKVCJVOXPRSIQF-ZOAFEQKISA-N
XLogP3.78
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(dimethylamino)pyrrolidin-1-yl]-[(3R,5S)-1-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]methanone
CID 56853859
(3R,5S)-1-benzyl-N,N-dimethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-3-carboxamide
CID 56859409
[(3R,5S)-1-[(1-methylimidazol-2-yl)methyl]-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 56857620
[3-(dimethylamino)pyrrolidin-1-yl]-[(3R,5S)-5-[(6-methyl-3-pyridinyl)oxymethyl]-1-(naphthalen-2-ylmethyl)piperidin-3-yl]methanone
CID 56857916
[(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 56857310
(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxyethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-3-carboxamide
CID 56853304
(3R,5S)-5-[(3-fluorophenoxy)methyl]-N-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 56858482
[(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-(naphthalen-2-ylmethyl)piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 56852965
4-[[(3R)-3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]methyl]pyridine
CID 95727874
(3R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-3-carboxamide
CID 56855813
[(3R,5S)-1-benzyl-5-[(6-methyl-3-pyridinyl)oxymethyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 131902956
1-[4-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 121017876

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)pyrrolidin-1-yl]-[(3R,5S)-1-(pyridin-4-ylmethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]methanone?
The IUPAC name of [3-(dimethylamino)pyrrolidin-1-yl]-[(3R,5S)-1-(pyridin-4-ylmethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]methanone (CID 56855053) is [3-(dimethylamino)pyrrolidin-1-yl]-[(3R,5S)-1-(pyridin-4-ylmethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]methanone.
What is the SMILES notation for [3-(dimethylamino)pyrrolidin-1-yl]-[(3R,5S)-1-(pyridin-4-ylmethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]methanone?
The canonical SMILES for [3-(dimethylamino)pyrrolidin-1-yl]-[(3R,5S)-1-(pyridin-4-ylmethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]methanone is CN(C)C1CCN(C(=O)[C@@H]2C[C@H](COc3cccc(C(F)(F)F)c3)CN(Cc3ccncc3)C2)C1.
What is the InChIKey of [3-(dimethylamino)pyrrolidin-1-yl]-[(3R,5S)-1-(pyridin-4-ylmethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]methanone?
The InChIKey is HKVCJVOXPRSIQF-ZOAFEQKISA-N. The full InChI is InChI=1S/C26H33F3N4O2/c1-31(2)23-8-11-33(17-23)25(34)21-12-20(15-32(16-21)14-19-6-9-30-10-7-19)18-35-24-5-3-4-22(13-24)26(27,28)29/h3-7,9-10,13,20-21,23H,8,11-12,14-18H2,1-2H3/t20-,21+,23?/m0/s1.
What are the key properties of [3-(dimethylamino)pyrrolidin-1-yl]-[(3R,5S)-1-(pyridin-4-ylmethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]methanone?
[3-(dimethylamino)pyrrolidin-1-yl]-[(3R,5S)-1-(pyridin-4-ylmethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]methanone has a molecular weight of 490.57 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)pyrrolidin-1-yl]-[(3R,5S)-1-(pyridin-4-ylmethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]methanone is sourced from PubChem (CID 56855053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).