N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide

C29H38F3N3O3S — CID 11284458

About N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide

N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide (PubChem CID 11284458) has the molecular formula C29H38F3N3O3S and a molecular weight of 565.70 g/mol. Its IUPAC name is N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide
• PubChem CID: 11284458
• Molecular Formula: C29H38F3N3O3S
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.26
• IUPAC Name: N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide
• SMILES: CC(C)(C)NCc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C29H38F3N3O3S/c1-28(2,3)33-19-20-13-14-25-21(16-20)8-6-12-26(25)34-27(36)18-23-10-4-5-15-35(23)39(37,38)24-11-7-9-22(17-24)29(30,31)32/h7,9,11,13-14,16-17,23,26,33H,4-6,8,10,12,15,18-19H2,1-3H3,(H,34,36)/t23-,26+/m0/s1
• InChIKey: BFWDXOBUPPVYOP-JYFHCDHNSA-N
• XLogP: 5.72
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide?

The IUPAC name of N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide (CID 11284458) is N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide.

What is the SMILES notation for N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide?

The canonical SMILES for N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide is CC(C)(C)NCc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1.

What is the InChIKey of N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide?

The InChIKey is BFWDXOBUPPVYOP-JYFHCDHNSA-N. The full InChI is InChI=1S/C29H38F3N3O3S/c1-28(2,3)33-19-20-13-14-25-21(16-20)8-6-12-26(25)34-27(36)18-23-10-4-5-15-35(23)39(37,38)24-11-7-9-22(17-24)29(30,31)32/h7,9,11,13-14,16-17,23,26,33H,4-6,8,10,12,15,18-19H2,1-3H3,(H,34,36)/t23-,26+/m0/s1.

What are the key properties of N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide?

N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide has a molecular weight of 565.70 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide is sourced from PubChem (CID 11284458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).