N-[6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide

C29H38F3N3O3S — CID 18448541

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

N-[6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide (PubChem CID 18448541) has the molecular formula C29H38F3N3O3S and a molecular weight of 565.70 g/mol. Its IUPAC name is N-[6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide
• PubChem CID: 18448541
• Molecular Formula: C29H38F3N3O3S
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.26
• IUPAC Name: N-[6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide
• SMILES: CC(C)CNCc1ccc2c(c1)CCCC2NC(=O)CC1CCCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C29H38F3N3O3S/c1-20(2)18-33-19-21-12-13-26-22(15-21)7-5-11-27(26)34-28(36)17-24-9-3-4-14-35(24)39(37,38)25-10-6-8-23(16-25)29(30,31)32/h6,8,10,12-13,15-16,20,24,27,33H,3-5,7,9,11,14,17-19H2,1-2H3,(H,34,36)
• InChIKey: HMORLRVJUVYVEX-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide (CID 18448541) is N-[6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide.

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

The canonical SMILES for N-[6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide is CC(C)CNCc1ccc2c(c1)CCCC2NC(=O)CC1CCCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1.

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

The InChIKey is HMORLRVJUVYVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F3N3O3S/c1-20(2)18-33-19-21-12-13-26-22(15-21)7-5-11-27(26)34-28(36)17-24-9-3-4-14-35(24)39(37,38)25-10-6-8-23(16-25)29(30,31)32/h6,8,10,12-13,15-16,20,24,27,33H,3-5,7,9,11,14,17-19H2,1-2H3,(H,34,36).

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

N-[6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide has a molecular weight of 565.70 g/mol, XLogP of 5.58, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide is sourced from PubChem (CID 18448541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).