[3-(dimethylamino)pyrrolidin-1-yl]-[(3R,5S)-1-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]methanone

C24H36F3N3O2 — CID 56853859

IUPAC[3-(dimethylamino)pyrrolidin-1-yl]-[(3R,5S)-1-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]methanone
SMILESCC(C)CN1C[C@@H](COc2cccc(C(F)(F)F)c2)C[C@@H](C(=O)N2CCC(N(C)C)C2)C1
InChIInChI=1S/C24H36F3N3O2/c1-17(2)12-29-13-18(16-32-22-7-5-6-20(11-22)24(25,26)27)10-19(14-29)23(31)30-9-8-21(15-30)28(3)4/h5-7,11,17-19,21H,8-10,12-16H2,1-4H3/t18-,19+,21?/m0/s1
InChIKeyQFQYKEGJZYVULH-KTVLMBSMSA-N
MW455.57 g/mol
LogP3.84
Rot. Bonds7

About [3-(dimethylamino)pyrrolidin-1-yl]-[(3R,5S)-1-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]methanone

[3-(dimethylamino)pyrrolidin-1-yl]-[(3R,5S)-1-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]methanone (PubChem CID 56853859) has the molecular formula C24H36F3N3O2 and a molecular weight of 455.57 g/mol. Its IUPAC name is [3-(dimethylamino)pyrrolidin-1-yl]-[(3R,5S)-1-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name[3-(dimethylamino)pyrrolidin-1-yl]-[(3R,5S)-1-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]methanone
PubChem CID56853859
Molecular FormulaC24H36F3N3O2
Molecular Weight455.57 g/mol
Exact Mass455.28
IUPAC Name[3-(dimethylamino)pyrrolidin-1-yl]-[(3R,5S)-1-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]methanone
SMILESCC(C)CN1C[C@@H](COc2cccc(C(F)(F)F)c2)C[C@@H](C(=O)N2CCC(N(C)C)C2)C1
InChIInChI=1S/C24H36F3N3O2/c1-17(2)12-29-13-18(16-32-22-7-5-6-20(11-22)24(25,26)27)10-19(14-29)23(31)30-9-8-21(15-30)28(3)4/h5-7,11,17-19,21H,8-10,12-16H2,1-4H3/t18-,19+,21?/m0/s1
InChIKeyQFQYKEGJZYVULH-KTVLMBSMSA-N
XLogP3.84
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-(dimethylamino)pyrrolidin-1-yl]-[(3R,5S)-1-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(dimethylamino)pyrrolidin-1-yl]-[(3R,5S)-1-(pyridin-4-ylmethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]methanone
CID 56855053
(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
(3R,5S)-N-cyclopentyl-5-[(3-fluorophenoxy)methyl]-1-(2-methylpropyl)piperidine-3-carboxamide
CID 56860070
[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)-N-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)-5-[(6-methyl-3-pyridinyl)oxymethyl]piperidine-3-carboxamide
CID 56858385
(3R,5S)-5-[(3-fluorophenoxy)methyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1-(2-methylpropyl)piperidine-3-carboxamide
CID 56853754
(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]-1-[(4-hydroxyphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 56857310
1-[4-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]ethanone
CID 110906728
(2R)-2-hydroxy-1-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one
CID 70722941
[(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-(naphthalen-2-ylmethyl)piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 56852965

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)pyrrolidin-1-yl]-[(3R,5S)-1-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]methanone?
The IUPAC name of [3-(dimethylamino)pyrrolidin-1-yl]-[(3R,5S)-1-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]methanone (CID 56853859) is [3-(dimethylamino)pyrrolidin-1-yl]-[(3R,5S)-1-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]methanone.
What is the SMILES notation for [3-(dimethylamino)pyrrolidin-1-yl]-[(3R,5S)-1-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]methanone?
The canonical SMILES for [3-(dimethylamino)pyrrolidin-1-yl]-[(3R,5S)-1-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]methanone is CC(C)CN1C[C@@H](COc2cccc(C(F)(F)F)c2)C[C@@H](C(=O)N2CCC(N(C)C)C2)C1.
What is the InChIKey of [3-(dimethylamino)pyrrolidin-1-yl]-[(3R,5S)-1-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]methanone?
The InChIKey is QFQYKEGJZYVULH-KTVLMBSMSA-N. The full InChI is InChI=1S/C24H36F3N3O2/c1-17(2)12-29-13-18(16-32-22-7-5-6-20(11-22)24(25,26)27)10-19(14-29)23(31)30-9-8-21(15-30)28(3)4/h5-7,11,17-19,21H,8-10,12-16H2,1-4H3/t18-,19+,21?/m0/s1.
What are the key properties of [3-(dimethylamino)pyrrolidin-1-yl]-[(3R,5S)-1-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]methanone?
[3-(dimethylamino)pyrrolidin-1-yl]-[(3R,5S)-1-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]methanone has a molecular weight of 455.57 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)pyrrolidin-1-yl]-[(3R,5S)-1-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]methanone is sourced from PubChem (CID 56853859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).