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

C28H36F3N3O3S — CID 11214998

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

N-[(1R)-6-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide (PubChem CID 11214998) has the molecular formula C28H36F3N3O3S and a molecular weight of 551.68 g/mol. Its IUPAC name is N-[(1R)-6-[(propan-2-ylamino)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-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide
• PubChem CID: 11214998
• Molecular Formula: C28H36F3N3O3S
• Molecular Weight: 551.68 g/mol
• Exact Mass: 551.24
• IUPAC Name: N-[(1R)-6-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide
• SMILES: CC(C)NCc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C28H36F3N3O3S/c1-19(2)32-18-20-12-13-25-21(15-20)7-5-11-26(25)33-27(35)17-23-9-3-4-14-34(23)38(36,37)24-10-6-8-22(16-24)28(29,30)31/h6,8,10,12-13,15-16,19,23,26,32H,3-5,7,9,11,14,17-18H2,1-2H3,(H,33,35)/t23-,26+/m0/s1
• InChIKey: COXCAIDQRKEXTF-JYFHCDHNSA-N
• XLogP: 5.33
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.68
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-6-[(propan-2-ylamino)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-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide (CID 11214998) is N-[(1R)-6-[(propan-2-ylamino)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-[(propan-2-ylamino)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-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide is CC(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-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide?

The InChIKey is COXCAIDQRKEXTF-JYFHCDHNSA-N. The full InChI is InChI=1S/C28H36F3N3O3S/c1-19(2)32-18-20-12-13-25-21(15-20)7-5-11-26(25)33-27(35)17-23-9-3-4-14-34(23)38(36,37)24-10-6-8-22(16-24)28(29,30)31/h6,8,10,12-13,15-16,19,23,26,32H,3-5,7,9,11,14,17-18H2,1-2H3,(H,33,35)/t23-,26+/m0/s1.

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

N-[(1R)-6-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide has a molecular weight of 551.68 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-6-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide is sourced from PubChem (CID 11214998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).