2,2,2-trifluoro-N-[(1R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-N-[1-(2-sulfamoylethyl)piperidin-4-yl]acetamide

C22H30F3N3O3S — CID 139481649

IUPAC2,2,2-trifluoro-N-[(1R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-N-[1-(2-sulfamoylethyl)piperidin-4-yl]acetamide
SMILESCC/C(=C\c1ccccc1)C1C[C@H]1N(C(=O)C(F)(F)F)C1CCN(CCS(N)(=O)=O)CC1
InChIInChI=1S/C22H30F3N3O3S/c1-2-17(14-16-6-4-3-5-7-16)19-15-20(19)28(21(29)22(23,24)25)18-8-10-27(11-9-18)12-13-32(26,30)31/h3-7,14,18-20H,2,8-13,15H2,1H3,(H2,26,30,31)/b17-14+/t19?,20-/m1/s1
InChIKeyLXFVMANHXMHRHE-IVESQVMBSA-N
MW473.56 g/mol
LogP3.01
Rot. Bonds8

About 2,2,2-trifluoro-N-[(1R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-N-[1-(2-sulfamoylethyl)piperidin-4-yl]acetamide

2,2,2-trifluoro-N-[(1R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-N-[1-(2-sulfamoylethyl)piperidin-4-yl]acetamide (PubChem CID 139481649) has the molecular formula C22H30F3N3O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(1R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-N-[1-(2-sulfamoylethyl)piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(1R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-N-[1-(2-sulfamoylethyl)piperidin-4-yl]acetamide
PubChem CID139481649
Molecular FormulaC22H30F3N3O3S
Molecular Weight473.56 g/mol
Exact Mass473.20
IUPAC Name2,2,2-trifluoro-N-[(1R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-N-[1-(2-sulfamoylethyl)piperidin-4-yl]acetamide
SMILESCC/C(=C\c1ccccc1)C1C[C@H]1N(C(=O)C(F)(F)F)C1CCN(CCS(N)(=O)=O)CC1
InChIInChI=1S/C22H30F3N3O3S/c1-2-17(14-16-6-4-3-5-7-16)19-15-20(19)28(21(29)22(23,24)25)18-8-10-27(11-9-18)12-13-32(26,30)31/h3-7,14,18-20H,2,8-13,15H2,1H3,(H2,26,30,31)/b17-14+/t19?,20-/m1/s1
InChIKeyLXFVMANHXMHRHE-IVESQVMBSA-N
XLogP3.01
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,2,2-trifluoro-N-[(1R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-N-[1-(2-sulfamoylethyl)piperidin-4-yl]acetamide with MolForge

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Related Compounds

3-(Benzylsulfonyl)-1-(2-methylpiperidin-1-yl)propan-1-one
CID 6488979
2-(6-(((1R,2S)-2-((E)-1-phenylbut-1-en-2-yl)cyclopropyl)amino)-2-azaspiro[3.3]heptan-2-yl)ethanesulfonamide
CID 139481646
US10233152, Example 147
CID 129279641
US10233152, Example 155
CID 129279680
4-{3-[2-(2-Fluorophenyl)ethyl]-1-piperidinyl}-4-oxo-1-butanesulfonamide
CID 56869161
N-((1-isopropylpiperidin-4-yl)methyl)-1-(4-(trifluoromethyl)phenyl)methanesulfonamide
CID 71796510
2-[4-(3,4-difluorophenyl)piperidin-1-yl]-N-methyl-2-oxoethanesulfonamide
CID 84586110
4-(Cyclopropylmethyl)-8-[(2-fluorobenzyl)sulfonyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one 1-oxide
CID 91909783
(1R,6R,7R)-4-fluoro-7-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]sulfonyl-2-methyl-2-azabicyclo[4.2.0]oct-4-en-3-one
CID 177370892
1-(1-Phenylmethanesulfonylpiperidin-4-YL)pyrrolidin-2-one
CID 71782911
1-(Cyclopropylmethyl)-4-phenylmethanesulfonyl-1,4-diazaspiro[5.5]undecan-2-one
CID 124078437
1-(4-Benzylsulfonylpiperazin-1-yl)-3-methylbutan-1-one
CID 3145548

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(1R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-N-[1-(2-sulfamoylethyl)piperidin-4-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(1R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-N-[1-(2-sulfamoylethyl)piperidin-4-yl]acetamide (CID 139481649) is 2,2,2-trifluoro-N-[(1R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-N-[1-(2-sulfamoylethyl)piperidin-4-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(1R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-N-[1-(2-sulfamoylethyl)piperidin-4-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(1R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-N-[1-(2-sulfamoylethyl)piperidin-4-yl]acetamide is CC/C(=C\c1ccccc1)C1C[C@H]1N(C(=O)C(F)(F)F)C1CCN(CCS(N)(=O)=O)CC1.
What is the InChIKey of 2,2,2-trifluoro-N-[(1R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-N-[1-(2-sulfamoylethyl)piperidin-4-yl]acetamide?
The InChIKey is LXFVMANHXMHRHE-IVESQVMBSA-N. The full InChI is InChI=1S/C22H30F3N3O3S/c1-2-17(14-16-6-4-3-5-7-16)19-15-20(19)28(21(29)22(23,24)25)18-8-10-27(11-9-18)12-13-32(26,30)31/h3-7,14,18-20H,2,8-13,15H2,1H3,(H2,26,30,31)/b17-14+/t19?,20-/m1/s1.
What are the key properties of 2,2,2-trifluoro-N-[(1R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-N-[1-(2-sulfamoylethyl)piperidin-4-yl]acetamide?
2,2,2-trifluoro-N-[(1R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-N-[1-(2-sulfamoylethyl)piperidin-4-yl]acetamide has a molecular weight of 473.56 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(1R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-N-[1-(2-sulfamoylethyl)piperidin-4-yl]acetamide is sourced from PubChem (CID 139481649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).