2-[3-oxo-1-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-2-yl]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide

C29H35F3N4O4S — CID 11215488

IUPAC2-[3-oxo-1-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-2-yl]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
SMILESO=C(CC1C(=O)NCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21
InChIInChI=1S/C29H35F3N4O4S/c30-29(31,32)22-7-5-8-23(17-22)41(39,40)36-15-12-33-28(38)26(36)18-27(37)34-25-9-4-6-21-16-20(10-11-24(21)25)19-35-13-2-1-3-14-35/h5,7-8,10-11,16-17,25-26H,1-4,6,9,12-15,18-19H2,(H,33,38)(H,34,37)/t25-,26?/m1/s1
InChIKeyKAMGZRDKXXMMEW-DCWQJPKNSA-N
MW592.68 g/mol
LogP3.76
Rot. Bonds7

About 2-[3-oxo-1-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-2-yl]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide

2-[3-oxo-1-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-2-yl]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide (PubChem CID 11215488) has the molecular formula C29H35F3N4O4S and a molecular weight of 592.68 g/mol. Its IUPAC name is 2-[3-oxo-1-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-2-yl]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide.

Molecular Properties

Compound Name2-[3-oxo-1-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-2-yl]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
PubChem CID11215488
Molecular FormulaC29H35F3N4O4S
Molecular Weight592.68 g/mol
Exact Mass592.23
IUPAC Name2-[3-oxo-1-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-2-yl]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
SMILESO=C(CC1C(=O)NCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21
InChIInChI=1S/C29H35F3N4O4S/c30-29(31,32)22-7-5-8-23(17-22)41(39,40)36-15-12-33-28(38)26(36)18-27(37)34-25-9-4-6-21-16-20(10-11-24(21)25)19-35-13-2-1-3-14-35/h5,7-8,10-11,16-17,25-26H,1-4,6,9,12-15,18-19H2,(H,33,38)(H,34,37)/t25-,26?/m1/s1
InChIKeyKAMGZRDKXXMMEW-DCWQJPKNSA-N
XLogP3.76
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.68
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-1-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-2-yl]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The IUPAC name of 2-[3-oxo-1-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-2-yl]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide (CID 11215488) is 2-[3-oxo-1-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-2-yl]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide.
What is the SMILES notation for 2-[3-oxo-1-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-2-yl]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The canonical SMILES for 2-[3-oxo-1-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-2-yl]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide is O=C(CC1C(=O)NCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21.
What is the InChIKey of 2-[3-oxo-1-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-2-yl]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The InChIKey is KAMGZRDKXXMMEW-DCWQJPKNSA-N. The full InChI is InChI=1S/C29H35F3N4O4S/c30-29(31,32)22-7-5-8-23(17-22)41(39,40)36-15-12-33-28(38)26(36)18-27(37)34-25-9-4-6-21-16-20(10-11-24(21)25)19-35-13-2-1-3-14-35/h5,7-8,10-11,16-17,25-26H,1-4,6,9,12-15,18-19H2,(H,33,38)(H,34,37)/t25-,26?/m1/s1.
What are the key properties of 2-[3-oxo-1-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-2-yl]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
2-[3-oxo-1-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-2-yl]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide has a molecular weight of 592.68 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-1-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-2-yl]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide is sourced from PubChem (CID 11215488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).