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

C22H30F3N3O3S — CID 134469141

IUPAC2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-N-[1-(2-sulfamoylethyl)piperidin-4-yl]acetamide
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[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+/m0/s1
InChIKeyLXFVMANHXMHRHE-KSRMRMEDSA-N
MW473.56 g/mol
LogP3.01
Rot. Bonds8

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

2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-N-[1-(2-sulfamoylethyl)piperidin-4-yl]acetamide (PubChem CID 134469141) has the molecular formula C22H30F3N3O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(1R,2S)-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,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-N-[1-(2-sulfamoylethyl)piperidin-4-yl]acetamide
PubChem CID134469141
Molecular FormulaC22H30F3N3O3S
Molecular Weight473.56 g/mol
Exact Mass473.20
IUPAC Name2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-N-[1-(2-sulfamoylethyl)piperidin-4-yl]acetamide
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[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+/m0/s1
InChIKeyLXFVMANHXMHRHE-KSRMRMEDSA-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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(1R,2S)-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,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-N-[1-(2-sulfamoylethyl)piperidin-4-yl]acetamide (CID 134469141) is 2,2,2-trifluoro-N-[(1R,2S)-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,2S)-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,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-N-[1-(2-sulfamoylethyl)piperidin-4-yl]acetamide is CC/C(=C\c1ccccc1)[C@@H]1C[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,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-N-[1-(2-sulfamoylethyl)piperidin-4-yl]acetamide?
The InChIKey is LXFVMANHXMHRHE-KSRMRMEDSA-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+/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-N-[1-(2-sulfamoylethyl)piperidin-4-yl]acetamide?
2,2,2-trifluoro-N-[(1R,2S)-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,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-N-[1-(2-sulfamoylethyl)piperidin-4-yl]acetamide is sourced from PubChem (CID 134469141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).