ethyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfinylamino]piperidin-1-yl]-2-methylpropanoate

C21H29F3N2O3S — CID 143781759

IUPACethyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfinylamino]piperidin-1-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)N1CCC(N(C2CC2)S(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H29F3N2O3S/c1-4-29-19(27)20(2,3)25-12-10-17(11-13-25)26(16-8-9-16)30(28)18-7-5-6-15(14-18)21(22,23)24/h5-7,14,16-17H,4,8-13H2,1-3H3
InChIKeyJTOUXDHANHHEPP-UHFFFAOYSA-N
MW446.54 g/mol
LogP4.00
Rot. Bonds7

About ethyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfinylamino]piperidin-1-yl]-2-methylpropanoate

ethyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfinylamino]piperidin-1-yl]-2-methylpropanoate (PubChem CID 143781759) has the molecular formula C21H29F3N2O3S and a molecular weight of 446.54 g/mol. Its IUPAC name is ethyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfinylamino]piperidin-1-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfinylamino]piperidin-1-yl]-2-methylpropanoate
PubChem CID143781759
Molecular FormulaC21H29F3N2O3S
Molecular Weight446.54 g/mol
Exact Mass446.19
IUPAC Nameethyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfinylamino]piperidin-1-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)N1CCC(N(C2CC2)S(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H29F3N2O3S/c1-4-29-19(27)20(2,3)25-12-10-17(11-13-25)26(16-8-9-16)30(28)18-7-5-6-15(14-18)21(22,23)24/h5-7,14,16-17H,4,8-13H2,1-3H3
InChIKeyJTOUXDHANHHEPP-UHFFFAOYSA-N
XLogP4.00
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfinylamino]piperidin-1-yl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfinylamino]piperidin-1-yl]-2-methylpropanoate (CID 143781759) is ethyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfinylamino]piperidin-1-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfinylamino]piperidin-1-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfinylamino]piperidin-1-yl]-2-methylpropanoate is CCOC(=O)C(C)(C)N1CCC(N(C2CC2)S(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of ethyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfinylamino]piperidin-1-yl]-2-methylpropanoate?
The InChIKey is JTOUXDHANHHEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N2O3S/c1-4-29-19(27)20(2,3)25-12-10-17(11-13-25)26(16-8-9-16)30(28)18-7-5-6-15(14-18)21(22,23)24/h5-7,14,16-17H,4,8-13H2,1-3H3.
What are the key properties of ethyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfinylamino]piperidin-1-yl]-2-methylpropanoate?
ethyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfinylamino]piperidin-1-yl]-2-methylpropanoate has a molecular weight of 446.54 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfinylamino]piperidin-1-yl]-2-methylpropanoate is sourced from PubChem (CID 143781759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).