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

C32H37F3N2O3S — CID 11664296

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

(3S)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-4-[3-(trifluoromethyl)phenyl]sulfonylbutanamide (PubChem CID 11664296) has the molecular formula C32H37F3N2O3S and a molecular weight of 586.72 g/mol. Its IUPAC name is (3S)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-4-[3-(trifluoromethyl)phenyl]sulfonylbutanamide.

Molecular Properties

• Compound Name: (3S)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-4-[3-(trifluoromethyl)phenyl]sulfonylbutanamide
• PubChem CID: 11664296
• Molecular Formula: C32H37F3N2O3S
• Molecular Weight: 586.72 g/mol
• Exact Mass: 586.25
• IUPAC Name: (3S)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-4-[3-(trifluoromethyl)phenyl]sulfonylbutanamide
• SMILES: CC(C)(C)NCc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@H](CS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1
• InChI: InChI=1S/C32H37F3N2O3S/c1-31(2,3)36-20-22-15-16-28-24(17-22)11-7-14-29(28)37-30(38)18-25(23-9-5-4-6-10-23)21-41(39,40)27-13-8-12-26(19-27)32(33,34)35/h4-6,8-10,12-13,15-17,19,25,29,36H,7,11,14,18,20-21H2,1-3H3,(H,37,38)/t25-,29-/m1/s1
• InChIKey: ODCMKKJWYVHPLS-VAVYLYDRSA-N
• XLogP: 6.73
• TPSA: 75.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.72
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (3S)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-4-[3-(trifluoromethyl)phenyl]sulfonylbutanamide (CID 11664296) is (3S)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-4-[3-(trifluoromethyl)phenyl]sulfonylbutanamide.

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

The canonical SMILES for (3S)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-4-[3-(trifluoromethyl)phenyl]sulfonylbutanamide is CC(C)(C)NCc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@H](CS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1.

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

The InChIKey is ODCMKKJWYVHPLS-VAVYLYDRSA-N. The full InChI is InChI=1S/C32H37F3N2O3S/c1-31(2,3)36-20-22-15-16-28-24(17-22)11-7-14-29(28)37-30(38)18-25(23-9-5-4-6-10-23)21-41(39,40)27-13-8-12-26(19-27)32(33,34)35/h4-6,8-10,12-13,15-17,19,25,29,36H,7,11,14,18,20-21H2,1-3H3,(H,37,38)/t25-,29-/m1/s1.

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

(3S)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-4-[3-(trifluoromethyl)phenyl]sulfonylbutanamide has a molecular weight of 586.72 g/mol, XLogP of 6.73, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-4-[3-(trifluoromethyl)phenyl]sulfonylbutanamide is sourced from PubChem (CID 11664296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).