[3-(2-methylphenyl)piperidin-4-yl] 2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoate

C23H27F3N2O3 — CID 146401877

IUPAC[3-(2-methylphenyl)piperidin-4-yl] 2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoate
SMILESCc1ccccc1C1CNCCC1OC(=O)C(C)(C)COc1ncccc1C(F)(F)F
InChIInChI=1S/C23H27F3N2O3/c1-15-7-4-5-8-16(15)17-13-27-12-10-19(17)31-21(29)22(2,3)14-30-20-18(23(24,25)26)9-6-11-28-20/h4-9,11,17,19,27H,10,12-14H2,1-3H3
InChIKeyJJSKPHCLTRZTNI-UHFFFAOYSA-N
MW436.47 g/mol
LogP4.50
Rot. Bonds6

About [3-(2-methylphenyl)piperidin-4-yl] 2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoate

[3-(2-methylphenyl)piperidin-4-yl] 2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoate (PubChem CID 146401877) has the molecular formula C23H27F3N2O3 and a molecular weight of 436.47 g/mol. Its IUPAC name is [3-(2-methylphenyl)piperidin-4-yl] 2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoate.

Molecular Properties

Compound Name[3-(2-methylphenyl)piperidin-4-yl] 2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoate
PubChem CID146401877
Molecular FormulaC23H27F3N2O3
Molecular Weight436.47 g/mol
Exact Mass436.20
IUPAC Name[3-(2-methylphenyl)piperidin-4-yl] 2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoate
SMILESCc1ccccc1C1CNCCC1OC(=O)C(C)(C)COc1ncccc1C(F)(F)F
InChIInChI=1S/C23H27F3N2O3/c1-15-7-4-5-8-16(15)17-13-27-12-10-19(17)31-21(29)22(2,3)14-30-20-18(23(24,25)26)9-6-11-28-20/h4-9,11,17,19,27H,10,12-14H2,1-3H3
InChIKeyJJSKPHCLTRZTNI-UHFFFAOYSA-N
XLogP4.50
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-(2-methylphenyl)piperidin-4-yl] 2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoate with MolForge

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Related Compounds

methane;[(3S,4S)-3-phenylpiperidin-4-yl] 2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoate;[(3R,4R)-3-phenylpiperidin-4-yl] 2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoate
CID 162161442
[(3R,4R)-3-(4-methylphenyl)piperidin-4-yl] 2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoate
CID 153338965
2,2-dimethyl-N-[(3R,4R)-3-(2-methylphenyl)piperidin-4-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide;2,2,2-trifluoroacetic acid
CID 175349145
N,2,2-trimethyl-N-[(3S,4S)-3-(2-methyl-3-pyridinyl)piperidin-4-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
CID 146402336
N,2,2-trimethyl-N-(3-phenylpiperidin-4-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
CID 146402208
2,2-dimethyl-N-[(3S,4R)-4-methylpyrrolidin-3-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide;2,2-dimethyl-N-[(3R,4S)-4-methylpyrrolidin-3-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
CID 162010496
N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide;N-[(3R,4R)-4-fluoropyrrolidin-3-yl]-2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
CID 158839234
2,2-dimethyl-N-[(2R,4S)-2-methylpiperidin-4-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
CID 146402310
N-(4,4-difluoropyrrolidin-3-yl)-2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
CID 146402376
(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidine
CID 11596867
2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-N-(1,3,3-trimethylpiperidin-4-yl)propanamide
CID 146402372
N-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
CID 146401832

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylphenyl)piperidin-4-yl] 2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoate?
The IUPAC name of [3-(2-methylphenyl)piperidin-4-yl] 2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoate (CID 146401877) is [3-(2-methylphenyl)piperidin-4-yl] 2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoate.
What is the SMILES notation for [3-(2-methylphenyl)piperidin-4-yl] 2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoate?
The canonical SMILES for [3-(2-methylphenyl)piperidin-4-yl] 2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoate is Cc1ccccc1C1CNCCC1OC(=O)C(C)(C)COc1ncccc1C(F)(F)F.
What is the InChIKey of [3-(2-methylphenyl)piperidin-4-yl] 2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoate?
The InChIKey is JJSKPHCLTRZTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O3/c1-15-7-4-5-8-16(15)17-13-27-12-10-19(17)31-21(29)22(2,3)14-30-20-18(23(24,25)26)9-6-11-28-20/h4-9,11,17,19,27H,10,12-14H2,1-3H3.
What are the key properties of [3-(2-methylphenyl)piperidin-4-yl] 2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoate?
[3-(2-methylphenyl)piperidin-4-yl] 2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoate has a molecular weight of 436.47 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylphenyl)piperidin-4-yl] 2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoate is sourced from PubChem (CID 146401877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).