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

C45H54F6N4O6 — CID 162161442

IUPACmethane;[(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
SMILESC.CC(C)(COc1ncccc1C(F)(F)F)C(=O)O[C@@H]1CCNC[C@H]1c1ccccc1.CC(C)(COc1ncccc1C(F)(F)F)C(=O)O[C@H]1CCNC[C@@H]1c1ccccc1
InChIInChI=1S/2C22H25F3N2O3.CH4/c2*1-21(2,14-29-19-17(22(23,24)25)9-6-11-27-19)20(28)30-18-10-12-26-13-16(18)15-7-4-3-5-8-15;/h2*3-9,11,16,18,26H,10,12-14H2,1-2H3;1H4/t2*16-,18+;/m10./s1
InChIKeyZMNNAHFXJDLDDA-WREMYDICSA-N
MW860.94 g/mol
LogP9.02
Rot. Bonds12

About 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

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 (PubChem CID 162161442) has the molecular formula C45H54F6N4O6 and a molecular weight of 860.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethane;[(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
PubChem CID162161442
Molecular FormulaC45H54F6N4O6
Molecular Weight860.94 g/mol
Exact Mass860.39
IUPAC Namemethane;[(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
SMILESC.CC(C)(COc1ncccc1C(F)(F)F)C(=O)O[C@@H]1CCNC[C@H]1c1ccccc1.CC(C)(COc1ncccc1C(F)(F)F)C(=O)O[C@H]1CCNC[C@@H]1c1ccccc1
InChIInChI=1S/2C22H25F3N2O3.CH4/c2*1-21(2,14-29-19-17(22(23,24)25)9-6-11-27-19)20(28)30-18-10-12-26-13-16(18)15-7-4-3-5-8-15;/h2*3-9,11,16,18,26H,10,12-14H2,1-2H3;1H4/t2*16-,18+;/m10./s1
InChIKeyZMNNAHFXJDLDDA-WREMYDICSA-N
XLogP9.02
TPSA120.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.94
LogP ≤ 59.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

[(3R,4R)-3-(4-methylphenyl)piperidin-4-yl] 2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoate
CID 153338965
[3-(2-methylphenyl)piperidin-4-yl] 2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoate
CID 146401877
N,2,2-trimethyl-N-(3-phenylpiperidin-4-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
CID 146402208
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
2,2-dimethyl-N-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
CID 146402091
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
N-(4,4-difluoropyrrolidin-3-yl)-2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
CID 146402376
2,2-dimethyl-N-[(2R,4S)-2-methylpiperidin-4-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
CID 146402310
tert-butyl (3S,4S)-4-[[2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]-3-phenylpiperidine-1-carboxylate;2,2-dimethyl-N-[(3R,4R)-1-methyl-3-phenylpiperidin-4-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
CID 160522001
[(3R)-4-phenylpiperidin-3-yl] pyridine-4-carboxylate;2,2,2-trifluoroacetic acid
CID 142245581

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC(C)(COc1ncccc1C(F)(F)F)C(=O)O[C@@H]1CCNC[C@H]1c1ccccc1.CC(C)(COc1ncccc1C(F)(F)F)C(=O)O[C@H]1CCNC[C@@H]1c1ccccc1.
What is the InChIKey of 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?
The InChIKey is ZMNNAHFXJDLDDA-WREMYDICSA-N. The full InChI is InChI=1S/2C22H25F3N2O3.CH4/c2*1-21(2,14-29-19-17(22(23,24)25)9-6-11-27-19)20(28)30-18-10-12-26-13-16(18)15-7-4-3-5-8-15;/h2*3-9,11,16,18,26H,10,12-14H2,1-2H3;1H4/t2*16-,18+;/m10./s1.
What are the key properties of 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?
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 has a molecular weight of 860.94 g/mol, XLogP of 9.02, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162161442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).