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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Related Compounds

ethyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-2-methylpropanoate
CID 59614786
ethyl 2-methyl-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propanoate
CID 59447369
ethane;ethyl 2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfinylamino]piperidin-1-yl]acetate
CID 143560357
N-cyclopropyl-N-[1-[3-(propan-2-ylamino)propanoyl]piperidin-3-yl]-3-(trifluoromethyl)benzenesulfinamide
CID 143546288
but-2-enedioate;ethyl 2-methyl-2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propanoate
CID 53428715
ethyl N-methyl-N-(1-methylpiperidin-4-yl)-N'-[3-(trifluoromethyl)benzoyl]carbamimidate
CID 7356612
ethyl 2-(1-methylpyrrolidin-3-yl)oxy-2-phenyl-2-[3-(trifluoromethyl)phenyl]acetate
CID 154179479
diethyl 1-cyclopropyl-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 15170369
N-(4-fluorophenyl)-N-methyl-2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfinylamino]piperidin-1-yl]acetamide
CID 143560356
3-pyrrolidin-1-yl-3-[3-(trifluoromethyl)phenyl]butanoic acid
CID 64529122
ethyl N-ethyl-N-[3-(trifluoromethyl)phenyl]carbamate
CID 66804011
ethyl N-carbamoyl-N-[3-(trifluoromethyl)phenyl]carbamate
CID 3054397

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).