(3R)-3-[(3,5-difluorophenyl)sulfonylamino]-4,4,4-trifluoro-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide

C26H30F5N3O3S — CID 154260878

About (3R)-3-[(3,5-difluorophenyl)sulfonylamino]-4,4,4-trifluoro-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide

(3R)-3-[(3,5-difluorophenyl)sulfonylamino]-4,4,4-trifluoro-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide (PubChem CID 154260878) has the molecular formula C26H30F5N3O3S and a molecular weight of 559.60 g/mol. Its IUPAC name is (3R)-3-[(3,5-difluorophenyl)sulfonylamino]-4,4,4-trifluoro-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide.

Molecular Properties

• Compound Name: (3R)-3-[(3,5-difluorophenyl)sulfonylamino]-4,4,4-trifluoro-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
• PubChem CID: 154260878
• Molecular Formula: C26H30F5N3O3S
• Molecular Weight: 559.60 g/mol
• Exact Mass: 559.19
• IUPAC Name: (3R)-3-[(3,5-difluorophenyl)sulfonylamino]-4,4,4-trifluoro-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
• SMILES: O=C(C[C@@H](NS(=O)(=O)c1cc(F)cc(F)c1)C(F)(F)F)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21
• InChI: InChI=1S/C26H30F5N3O3S/c27-19-12-20(28)14-21(13-19)38(36,37)33-24(26(29,30)31)15-25(35)32-23-6-4-5-18-11-17(7-8-22(18)23)16-34-9-2-1-3-10-34/h7-8,11-14,23-24,33H,1-6,9-10,15-16H2,(H,32,35)/t23-,24-/m1/s1
• InChIKey: NIUCGTZZSFIGTI-DNQXCXABSA-N
• XLogP: 4.74
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.60
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3,5-difluorophenyl)sulfonylamino]-4,4,4-trifluoro-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?

The IUPAC name of (3R)-3-[(3,5-difluorophenyl)sulfonylamino]-4,4,4-trifluoro-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide (CID 154260878) is (3R)-3-[(3,5-difluorophenyl)sulfonylamino]-4,4,4-trifluoro-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide.

What is the SMILES notation for (3R)-3-[(3,5-difluorophenyl)sulfonylamino]-4,4,4-trifluoro-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?

The canonical SMILES for (3R)-3-[(3,5-difluorophenyl)sulfonylamino]-4,4,4-trifluoro-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide is O=C(C[C@@H](NS(=O)(=O)c1cc(F)cc(F)c1)C(F)(F)F)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21.

What is the InChIKey of (3R)-3-[(3,5-difluorophenyl)sulfonylamino]-4,4,4-trifluoro-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?

The InChIKey is NIUCGTZZSFIGTI-DNQXCXABSA-N. The full InChI is InChI=1S/C26H30F5N3O3S/c27-19-12-20(28)14-21(13-19)38(36,37)33-24(26(29,30)31)15-25(35)32-23-6-4-5-18-11-17(7-8-22(18)23)16-34-9-2-1-3-10-34/h7-8,11-14,23-24,33H,1-6,9-10,15-16H2,(H,32,35)/t23-,24-/m1/s1.

What are the key properties of (3R)-3-[(3,5-difluorophenyl)sulfonylamino]-4,4,4-trifluoro-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?

(3R)-3-[(3,5-difluorophenyl)sulfonylamino]-4,4,4-trifluoro-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide has a molecular weight of 559.60 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(3,5-difluorophenyl)sulfonylamino]-4,4,4-trifluoro-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide is sourced from PubChem (CID 154260878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).