ethane;ethyl 2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfinylamino]piperidin-1-yl]acetate

C21H33F3N2O3S — CID 143560357

IUPACethane;ethyl 2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfinylamino]piperidin-1-yl]acetate
SMILESCC.CCOC(=O)CN1CCC(N(C(C)C)S(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H27F3N2O3S.C2H6/c1-4-27-18(25)13-23-10-8-16(9-11-23)24(14(2)3)28(26)17-7-5-6-15(12-17)19(20,21)22;1-2/h5-7,12,14,16H,4,8-11,13H2,1-3H3;1-2H3
InChIKeyFPMGAIKAHOJJAA-UHFFFAOYSA-N
MW450.57 g/mol
LogP4.49
Rot. Bonds7

About ethane;ethyl 2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfinylamino]piperidin-1-yl]acetate

ethane;ethyl 2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfinylamino]piperidin-1-yl]acetate (PubChem CID 143560357) has the molecular formula C21H33F3N2O3S and a molecular weight of 450.57 g/mol. Its IUPAC name is ethane;ethyl 2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfinylamino]piperidin-1-yl]acetate.

Molecular Properties

Compound Nameethane;ethyl 2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfinylamino]piperidin-1-yl]acetate
PubChem CID143560357
Molecular FormulaC21H33F3N2O3S
Molecular Weight450.57 g/mol
Exact Mass450.22
IUPAC Nameethane;ethyl 2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfinylamino]piperidin-1-yl]acetate
SMILESCC.CCOC(=O)CN1CCC(N(C(C)C)S(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H27F3N2O3S.C2H6/c1-4-27-18(25)13-23-10-8-16(9-11-23)24(14(2)3)28(26)17-7-5-6-15(12-17)19(20,21)22;1-2/h5-7,12,14,16H,4,8-11,13H2,1-3H3;1-2H3
InChIKeyFPMGAIKAHOJJAA-UHFFFAOYSA-N
XLogP4.49
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfinylamino]piperidin-1-yl]acetate?
The IUPAC name of ethane;ethyl 2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfinylamino]piperidin-1-yl]acetate (CID 143560357) is ethane;ethyl 2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfinylamino]piperidin-1-yl]acetate.
What is the SMILES notation for ethane;ethyl 2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfinylamino]piperidin-1-yl]acetate?
The canonical SMILES for ethane;ethyl 2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfinylamino]piperidin-1-yl]acetate is CC.CCOC(=O)CN1CCC(N(C(C)C)S(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of ethane;ethyl 2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfinylamino]piperidin-1-yl]acetate?
The InChIKey is FPMGAIKAHOJJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N2O3S.C2H6/c1-4-27-18(25)13-23-10-8-16(9-11-23)24(14(2)3)28(26)17-7-5-6-15(12-17)19(20,21)22;1-2/h5-7,12,14,16H,4,8-11,13H2,1-3H3;1-2H3.
What are the key properties of ethane;ethyl 2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfinylamino]piperidin-1-yl]acetate?
ethane;ethyl 2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfinylamino]piperidin-1-yl]acetate has a molecular weight of 450.57 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfinylamino]piperidin-1-yl]acetate is sourced from PubChem (CID 143560357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).