2-methylbutane;methyl 2-[1-[2-(difluoromethoxy)ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate

C23H34F5NO3 — CID 143569538

IUPAC2-methylbutane;methyl 2-[1-[2-(difluoromethoxy)ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
SMILESCCC(C)C.COC(=O)CC1CCN(CCOC(F)F)C(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C18H22F5NO3.C5H12/c1-26-16(25)11-12-6-7-24(8-9-27-17(19)20)15(10-12)13-2-4-14(5-3-13)18(21,22)23;1-4-5(2)3/h2-5,12,15,17H,6-11H2,1H3;5H,4H2,1-3H3
InChIKeyQHCPPKNNNRYHGH-UHFFFAOYSA-N
MW467.52 g/mol
LogP6.31
Rot. Bonds8

About 2-methylbutane;methyl 2-[1-[2-(difluoromethoxy)ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate

2-methylbutane;methyl 2-[1-[2-(difluoromethoxy)ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate (PubChem CID 143569538) has the molecular formula C23H34F5NO3 and a molecular weight of 467.52 g/mol. Its IUPAC name is 2-methylbutane;methyl 2-[1-[2-(difluoromethoxy)ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Name2-methylbutane;methyl 2-[1-[2-(difluoromethoxy)ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
PubChem CID143569538
Molecular FormulaC23H34F5NO3
Molecular Weight467.52 g/mol
Exact Mass467.25
IUPAC Name2-methylbutane;methyl 2-[1-[2-(difluoromethoxy)ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
SMILESCCC(C)C.COC(=O)CC1CCN(CCOC(F)F)C(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C18H22F5NO3.C5H12/c1-26-16(25)11-12-6-7-24(8-9-27-17(19)20)15(10-12)13-2-4-14(5-3-13)18(21,22)23;1-4-5(2)3/h2-5,12,15,17H,6-11H2,1H3;5H,4H2,1-3H3
InChIKeyQHCPPKNNNRYHGH-UHFFFAOYSA-N
XLogP6.31
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.52
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylbutane;methyl 2-[2-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetate
CID 143215711
methyl 2-[1-(4,4,4-trifluorobutyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 143640006
methyl 2-[(2S,4R)-1-[(2R)-1-hydroxy-5-methylhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 91178028
2-methylbutane;2-[1-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 143215767
methyl 2-[(2S,4R)-1-(2,8-dimethylnon-1-en-3-yn-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 162542841
methyl 2-[(2S,4S)-1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpent-2-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 90966377
methyl 2-[(3S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate
CID 162552661
methyl 2-[(2S,4R)-1-[(5S)-2,2,8,8-tetramethylnon-3-yn-5-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 59201204
methyl 2-[1-[(4S)-1,1,1-trifluoro-7,7-dimethyloct-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 88988035
methyl 3-[(2S,4R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoate
CID 91259900
cyclopropane;2-[2-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid
CID 143215802
methyl 2-[(2R,4S)-1-[(5R)-9,9,9-trifluoro-2-methylnon-1-en-3-yn-5-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 91545794

Frequently Asked Questions

What is the IUPAC name of 2-methylbutane;methyl 2-[1-[2-(difluoromethoxy)ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
The IUPAC name of 2-methylbutane;methyl 2-[1-[2-(difluoromethoxy)ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate (CID 143569538) is 2-methylbutane;methyl 2-[1-[2-(difluoromethoxy)ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate.
What is the SMILES notation for 2-methylbutane;methyl 2-[1-[2-(difluoromethoxy)ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
The canonical SMILES for 2-methylbutane;methyl 2-[1-[2-(difluoromethoxy)ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate is CCC(C)C.COC(=O)CC1CCN(CCOC(F)F)C(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 2-methylbutane;methyl 2-[1-[2-(difluoromethoxy)ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
The InChIKey is QHCPPKNNNRYHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F5NO3.C5H12/c1-26-16(25)11-12-6-7-24(8-9-27-17(19)20)15(10-12)13-2-4-14(5-3-13)18(21,22)23;1-4-5(2)3/h2-5,12,15,17H,6-11H2,1H3;5H,4H2,1-3H3.
What are the key properties of 2-methylbutane;methyl 2-[1-[2-(difluoromethoxy)ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
2-methylbutane;methyl 2-[1-[2-(difluoromethoxy)ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate has a molecular weight of 467.52 g/mol, XLogP of 6.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutane;methyl 2-[1-[2-(difluoromethoxy)ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate is sourced from PubChem (CID 143569538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).