2-[(3S,6S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]-N-[4-(trifluoromethyl)phenyl]acetamide

C28H36F3N3O4S — CID 125011573

About 2-[(3S,6S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]-N-[4-(trifluoromethyl)phenyl]acetamide

2-[(3S,6S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 125011573) has the molecular formula C28H36F3N3O4S and a molecular weight of 567.67 g/mol. Its IUPAC name is 2-[(3S,6S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3S,6S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 125011573
• Molecular Formula: C28H36F3N3O4S
• Molecular Weight: 567.67 g/mol
• Exact Mass: 567.24
• IUPAC Name: 2-[(3S,6S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
• SMILES: Cc1ccc(S(=O)(=O)N2C[C@@]3(CCCN(CC(=O)Nc4ccc(C(F)(F)F)cc4)C3)OC[C@@H]2CC(C)C)cc1
• InChI: InChI=1S/C28H36F3N3O4S/c1-20(2)15-24-17-38-27(19-34(24)39(36,37)25-11-5-21(3)6-12-25)13-4-14-33(18-27)16-26(35)32-23-9-7-22(8-10-23)28(29,30)31/h5-12,20,24H,4,13-19H2,1-3H3,(H,32,35)/t24-,27-/m0/s1
• InChIKey: VREGLNJLQKYGKV-IGKIAQTJSA-N
• XLogP: 4.92
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.67
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[(3S,6S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (CID 125011573) is 2-[(3S,6S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]-N-[4-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[(3S,6S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[(3S,6S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]-N-[4-(trifluoromethyl)phenyl]acetamide is Cc1ccc(S(=O)(=O)N2C[C@@]3(CCCN(CC(=O)Nc4ccc(C(F)(F)F)cc4)C3)OC[C@@H]2CC(C)C)cc1.

What is the InChIKey of 2-[(3S,6S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?

The InChIKey is VREGLNJLQKYGKV-IGKIAQTJSA-N. The full InChI is InChI=1S/C28H36F3N3O4S/c1-20(2)15-24-17-38-27(19-34(24)39(36,37)25-11-5-21(3)6-12-25)13-4-14-33(18-27)16-26(35)32-23-9-7-22(8-10-23)28(29,30)31/h5-12,20,24H,4,13-19H2,1-3H3,(H,32,35)/t24-,27-/m0/s1.

What are the key properties of 2-[(3S,6S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?

2-[(3S,6S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 567.67 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 125011573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).