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

C21H29F3N2O4S — CID 59614786

IUPACethyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)N1CCC(N(C2CC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H29F3N2O4S/c1-4-30-19(27)20(2,3)25-12-10-17(11-13-25)26(16-8-9-16)31(28,29)18-7-5-6-15(14-18)21(22,23)24/h5-7,14,16-17H,4,8-13H2,1-3H3
InChIKeyOVRWSFZNSYFCKD-UHFFFAOYSA-N
MW462.53 g/mol
LogP3.66
Rot. Bonds7

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

ethyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-2-methylpropanoate (PubChem CID 59614786) has the molecular formula C21H29F3N2O4S and a molecular weight of 462.53 g/mol. Its IUPAC name is ethyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-2-methylpropanoate
PubChem CID59614786
Molecular FormulaC21H29F3N2O4S
Molecular Weight462.53 g/mol
Exact Mass462.18
IUPAC Nameethyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)N1CCC(N(C2CC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H29F3N2O4S/c1-4-30-19(27)20(2,3)25-12-10-17(11-13-25)26(16-8-9-16)31(28,29)18-7-5-6-15(14-18)21(22,23)24/h5-7,14,16-17H,4,8-13H2,1-3H3
InChIKeyOVRWSFZNSYFCKD-UHFFFAOYSA-N
XLogP3.66
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-2-methylpropanoate with MolForge

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Related Compounds

ethyl 2-methyl-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propanoate
CID 59447369
2-methoxyethyl 4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 23642055
ethyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfinylamino]piperidin-1-yl]-2-methylpropanoate
CID 143781759
methyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]benzoate
CID 25235371
ethyl 3-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]propanoate
CID 59161865
N-cyclopropyl-N-[1-(4,4-difluorocyclohexanecarbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 23642157
N-cyclopropyl-N-[1-[2-(methylamino)-3-(3-methylphenyl)propanoyl]piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 68984680
N-[(3S)-1-(3-amino-5-methylhexanoyl)piperidin-3-yl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide
CID 24877270
N-cyclopropyl-N-[1-(5-fluoro-2-methylsulfonylbenzoyl)azetidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 72544206
N-[2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]ethyl]-N-phenyl-3,5-bis(trifluoromethyl)benzamide
CID 25235462
N-methyl-N-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 4986715
ethyl 4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate
CID 123587350

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-2-methylpropanoate (CID 59614786) is ethyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-2-methylpropanoate is CCOC(=O)C(C)(C)N1CCC(N(C2CC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of ethyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-2-methylpropanoate?
The InChIKey is OVRWSFZNSYFCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N2O4S/c1-4-30-19(27)20(2,3)25-12-10-17(11-13-25)26(16-8-9-16)31(28,29)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]sulfonylamino]piperidin-1-yl]-2-methylpropanoate?
ethyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-2-methylpropanoate has a molecular weight of 462.53 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-2-methylpropanoate is sourced from PubChem (CID 59614786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).