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

C19H27F3N2O4S — CID 59614787

IUPACethyl 2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(N(C(C)C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H27F3N2O4S/c1-4-28-18(25)13-23-10-8-16(9-11-23)24(14(2)3)29(26,27)17-7-5-6-15(12-17)19(20,21)22/h5-7,12,14,16H,4,8-11,13H2,1-3H3
InChIKeyIMSBJTWZWOUUII-UHFFFAOYSA-N
MW436.50 g/mol
LogP3.13
Rot. Bonds7

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

ethyl 2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]acetate (PubChem CID 59614787) has the molecular formula C19H27F3N2O4S and a molecular weight of 436.50 g/mol. Its IUPAC name is ethyl 2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]acetate
PubChem CID59614787
Molecular FormulaC19H27F3N2O4S
Molecular Weight436.50 g/mol
Exact Mass436.16
IUPAC Nameethyl 2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(N(C(C)C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H27F3N2O4S/c1-4-28-18(25)13-23-10-8-16(9-11-23)24(14(2)3)29(26,27)17-7-5-6-15(12-17)19(20,21)22/h5-7,12,14,16H,4,8-11,13H2,1-3H3
InChIKeyIMSBJTWZWOUUII-UHFFFAOYSA-N
XLogP3.13
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]acetate (CID 59614787) is ethyl 2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]acetate is CCOC(=O)CN1CCC(N(C(C)C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of ethyl 2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]acetate?
The InChIKey is IMSBJTWZWOUUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N2O4S/c1-4-28-18(25)13-23-10-8-16(9-11-23)24(14(2)3)29(26,27)17-7-5-6-15(12-17)19(20,21)22/h5-7,12,14,16H,4,8-11,13H2,1-3H3.
What are the key properties of ethyl 2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]acetate?
ethyl 2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]acetate has a molecular weight of 436.50 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]acetate is sourced from PubChem (CID 59614787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).