N-[2,6-di(propan-2-yl)phenyl]-9-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]nonanamide

C29H37F3N2O2S — CID 22666098

About N-[2,6-di(propan-2-yl)phenyl]-9-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]nonanamide

N-[2,6-di(propan-2-yl)phenyl]-9-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]nonanamide (PubChem CID 22666098) has the molecular formula C29H37F3N2O2S and a molecular weight of 534.69 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-9-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]nonanamide.

Molecular Properties

• Compound Name: N-[2,6-di(propan-2-yl)phenyl]-9-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]nonanamide
• PubChem CID: 22666098
• Molecular Formula: C29H37F3N2O2S
• Molecular Weight: 534.69 g/mol
• Exact Mass: 534.25
• IUPAC Name: N-[2,6-di(propan-2-yl)phenyl]-9-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]nonanamide
• SMILES: CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCCCCSc1nc2cccc(C(F)(F)F)c2o1
• InChI: InChI=1S/C29H37F3N2O2S/c1-19(2)21-13-11-14-22(20(3)4)26(21)34-25(35)17-9-7-5-6-8-10-18-37-28-33-24-16-12-15-23(27(24)36-28)29(30,31)32/h11-16,19-20H,5-10,17-18H2,1-4H3,(H,34,35)
• InChIKey: NAXZEGSHBSFEAJ-UHFFFAOYSA-N
• XLogP: 9.55
• TPSA: 55.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.69
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-9-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]nonanamide?

The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-9-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]nonanamide (CID 22666098) is N-[2,6-di(propan-2-yl)phenyl]-9-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]nonanamide.

What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-9-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]nonanamide?

The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-9-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]nonanamide is CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCCCCSc1nc2cccc(C(F)(F)F)c2o1.

What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-9-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]nonanamide?

The InChIKey is NAXZEGSHBSFEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N2O2S/c1-19(2)21-13-11-14-22(20(3)4)26(21)34-25(35)17-9-7-5-6-8-10-18-37-28-33-24-16-12-15-23(27(24)36-28)29(30,31)32/h11-16,19-20H,5-10,17-18H2,1-4H3,(H,34,35).

What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-9-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]nonanamide?

N-[2,6-di(propan-2-yl)phenyl]-9-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]nonanamide has a molecular weight of 534.69 g/mol, XLogP of 9.55, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,6-di(propan-2-yl)phenyl]-9-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]nonanamide is sourced from PubChem (CID 22666098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).