methyl 2-[1-(4,4,4-trifluorobutyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate

C19H23F6NO2 — CID 143640006

IUPACmethyl 2-[1-(4,4,4-trifluorobutyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(CCCC(F)(F)F)C(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C19H23F6NO2/c1-28-17(27)12-13-7-10-26(9-2-8-18(20,21)22)16(11-13)14-3-5-15(6-4-14)19(23,24)25/h3-6,13,16H,2,7-12H2,1H3
InChIKeySKTGSORTRVAFJW-UHFFFAOYSA-N
MW411.39 g/mol
LogP5.36
Rot. Bonds6

About methyl 2-[1-(4,4,4-trifluorobutyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate

methyl 2-[1-(4,4,4-trifluorobutyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate (PubChem CID 143640006) has the molecular formula C19H23F6NO2 and a molecular weight of 411.39 g/mol. Its IUPAC name is methyl 2-[1-(4,4,4-trifluorobutyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(4,4,4-trifluorobutyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
PubChem CID143640006
Molecular FormulaC19H23F6NO2
Molecular Weight411.39 g/mol
Exact Mass411.16
IUPAC Namemethyl 2-[1-(4,4,4-trifluorobutyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(CCCC(F)(F)F)C(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C19H23F6NO2/c1-28-17(27)12-13-7-10-26(9-2-8-18(20,21)22)16(11-13)14-3-5-15(6-4-14)19(23,24)25/h3-6,13,16H,2,7-12H2,1H3
InChIKeySKTGSORTRVAFJW-UHFFFAOYSA-N
XLogP5.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.39
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4,4,4-trifluorobutyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
The IUPAC name of methyl 2-[1-(4,4,4-trifluorobutyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate (CID 143640006) is methyl 2-[1-(4,4,4-trifluorobutyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-(4,4,4-trifluorobutyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[1-(4,4,4-trifluorobutyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate is COC(=O)CC1CCN(CCCC(F)(F)F)C(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of methyl 2-[1-(4,4,4-trifluorobutyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
The InChIKey is SKTGSORTRVAFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F6NO2/c1-28-17(27)12-13-7-10-26(9-2-8-18(20,21)22)16(11-13)14-3-5-15(6-4-14)19(23,24)25/h3-6,13,16H,2,7-12H2,1H3.
What are the key properties of methyl 2-[1-(4,4,4-trifluorobutyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
methyl 2-[1-(4,4,4-trifluorobutyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate has a molecular weight of 411.39 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4,4,4-trifluorobutyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate is sourced from PubChem (CID 143640006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).