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

C23H31F3N2O3S — CID 138711793

IUPAC2,2,2-trifluoro-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1N(C(=O)C(F)(F)F)C1CCN(CCS(C)(=O)=O)CC1
InChIInChI=1S/C23H31F3N2O3S/c1-3-18(15-17-7-5-4-6-8-17)20-16-21(20)28(22(29)23(24,25)26)19-9-11-27(12-10-19)13-14-32(2,30)31/h4-8,15,19-21H,3,9-14,16H2,1-2H3/b18-15+/t20-,21+/m0/s1
InChIKeyWZBGHBFCOUDTFF-ARDSCDRSSA-N
MW472.57 g/mol
LogP3.77
Rot. Bonds8

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

2,2,2-trifluoro-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide (PubChem CID 138711793) has the molecular formula C23H31F3N2O3S and a molecular weight of 472.57 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide
PubChem CID138711793
Molecular FormulaC23H31F3N2O3S
Molecular Weight472.57 g/mol
Exact Mass472.20
IUPAC Name2,2,2-trifluoro-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1N(C(=O)C(F)(F)F)C1CCN(CCS(C)(=O)=O)CC1
InChIInChI=1S/C23H31F3N2O3S/c1-3-18(15-17-7-5-4-6-8-17)20-16-21(20)28(22(29)23(24,25)26)19-9-11-27(12-10-19)13-14-32(2,30)31/h4-8,15,19-21H,3,9-14,16H2,1-2H3/b18-15+/t20-,21+/m0/s1
InChIKeyWZBGHBFCOUDTFF-ARDSCDRSSA-N
XLogP3.77
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide (CID 138711793) is 2,2,2-trifluoro-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide is CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1N(C(=O)C(F)(F)F)C1CCN(CCS(C)(=O)=O)CC1.
What is the InChIKey of 2,2,2-trifluoro-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide?
The InChIKey is WZBGHBFCOUDTFF-ARDSCDRSSA-N. The full InChI is InChI=1S/C23H31F3N2O3S/c1-3-18(15-17-7-5-4-6-8-17)20-16-21(20)28(22(29)23(24,25)26)19-9-11-27(12-10-19)13-14-32(2,30)31/h4-8,15,19-21H,3,9-14,16H2,1-2H3/b18-15+/t20-,21+/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide?
2,2,2-trifluoro-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide has a molecular weight of 472.57 g/mol, XLogP of 3.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide is sourced from PubChem (CID 138711793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).