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

C28H35F6NO2 — CID 143215711

IUPAC2-methylbutane;methyl 2-[2-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetate
SMILESCCC(C)C.COC(=O)CC1CCN(Cc2ccc(C(F)(F)F)cc2)C(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C23H23F6NO2.C5H12/c1-32-21(31)13-16-10-11-30(14-15-2-6-18(7-3-15)22(24,25)26)20(12-16)17-4-8-19(9-5-17)23(27,28)29;1-4-5(2)3/h2-9,16,20H,10-14H2,1H3;5H,4H2,1-3H3
InChIKeyVDIBKJBGGDDWGH-UHFFFAOYSA-N
MW531.58 g/mol
LogP8.29
Rot. Bonds6

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

2-methylbutane;methyl 2-[2-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetate (PubChem CID 143215711) has the molecular formula C28H35F6NO2 and a molecular weight of 531.58 g/mol. Its IUPAC name is 2-methylbutane;methyl 2-[2-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Name2-methylbutane;methyl 2-[2-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetate
PubChem CID143215711
Molecular FormulaC28H35F6NO2
Molecular Weight531.58 g/mol
Exact Mass531.26
IUPAC Name2-methylbutane;methyl 2-[2-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetate
SMILESCCC(C)C.COC(=O)CC1CCN(Cc2ccc(C(F)(F)F)cc2)C(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C23H23F6NO2.C5H12/c1-32-21(31)13-16-10-11-30(14-15-2-6-18(7-3-15)22(24,25)26)20(12-16)17-4-8-19(9-5-17)23(27,28)29;1-4-5(2)3/h2-9,16,20H,10-14H2,1H3;5H,4H2,1-3H3
InChIKeyVDIBKJBGGDDWGH-UHFFFAOYSA-N
XLogP8.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.58
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methylbutane;methyl 2-[1-[2-(difluoromethoxy)ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 143569538
2-methylbutane;2-[1-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 143215767
cyclopropane;2-[2-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid
CID 143215802
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
methyl 2-[(2S,4R)-1-(2,8-dimethylnon-1-en-3-yn-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 162542841
2-[2-[4-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid
CID 76697399
(2R,4S)-1-[(4-propan-2-ylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 140522657
methyl 3-[(2S,4R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoate
CID 91259900
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

Frequently Asked Questions

What is the IUPAC name of 2-methylbutane;methyl 2-[2-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetate?
The IUPAC name of 2-methylbutane;methyl 2-[2-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetate (CID 143215711) is 2-methylbutane;methyl 2-[2-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetate.
What is the SMILES notation for 2-methylbutane;methyl 2-[2-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetate?
The canonical SMILES for 2-methylbutane;methyl 2-[2-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetate is CCC(C)C.COC(=O)CC1CCN(Cc2ccc(C(F)(F)F)cc2)C(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 2-methylbutane;methyl 2-[2-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetate?
The InChIKey is VDIBKJBGGDDWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F6NO2.C5H12/c1-32-21(31)13-16-10-11-30(14-15-2-6-18(7-3-15)22(24,25)26)20(12-16)17-4-8-19(9-5-17)23(27,28)29;1-4-5(2)3/h2-9,16,20H,10-14H2,1H3;5H,4H2,1-3H3.
What are the key properties of 2-methylbutane;methyl 2-[2-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetate?
2-methylbutane;methyl 2-[2-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetate has a molecular weight of 531.58 g/mol, XLogP of 8.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutane;methyl 2-[2-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetate is sourced from PubChem (CID 143215711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).