4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-[2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxyethyl]-1λ3-iodinan-1-yl]methyl]benzamide

C30H32F6IN3O3 — CID 162585482

IUPAC4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-[2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxyethyl]-1λ3-iodinan-1-yl]methyl]benzamide
SMILESCC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCI4CCC(CCOC(C)(C(F)(F)F)C(F)(F)F)CC4)cc3)oc12
InChIInChI=1S/C30H32F6IN3O3/c1-18(2)23-14-20(16-38)15-24-25(23)43-27(40-24)22-6-4-21(5-7-22)26(41)39-17-37-11-8-19(9-12-37)10-13-42-28(3,29(31,32)33)30(34,35)36/h4-7,14-15,18-19H,8-13,17H2,1-3H3,(H,39,41)
InChIKeyQWFOVBDPWXPPPJ-UHFFFAOYSA-N
MW723.50 g/mol
LogP8.38
Rot. Bonds9

About 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-[2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxyethyl]-1λ3-iodinan-1-yl]methyl]benzamide

4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-[2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxyethyl]-1λ3-iodinan-1-yl]methyl]benzamide (PubChem CID 162585482) has the molecular formula C30H32F6IN3O3 and a molecular weight of 723.50 g/mol. Its IUPAC name is 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-[2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxyethyl]-1λ3-iodinan-1-yl]methyl]benzamide.

Molecular Properties

Compound Name4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-[2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxyethyl]-1λ3-iodinan-1-yl]methyl]benzamide
PubChem CID162585482
Molecular FormulaC30H32F6IN3O3
Molecular Weight723.50 g/mol
Exact Mass723.14
IUPAC Name4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-[2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxyethyl]-1λ3-iodinan-1-yl]methyl]benzamide
SMILESCC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCI4CCC(CCOC(C)(C(F)(F)F)C(F)(F)F)CC4)cc3)oc12
InChIInChI=1S/C30H32F6IN3O3/c1-18(2)23-14-20(16-38)15-24-25(23)43-27(40-24)22-6-4-21(5-7-22)26(41)39-17-37-11-8-19(9-12-37)10-13-42-28(3,29(31,32)33)30(34,35)36/h4-7,14-15,18-19H,8-13,17H2,1-3H3,(H,39,41)
InChIKeyQWFOVBDPWXPPPJ-UHFFFAOYSA-N
XLogP8.38
TPSA88.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.50
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-[2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxyethyl]-1λ3-iodinan-1-yl]methyl]benzamide?
The IUPAC name of 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-[2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxyethyl]-1λ3-iodinan-1-yl]methyl]benzamide (CID 162585482) is 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-[2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxyethyl]-1λ3-iodinan-1-yl]methyl]benzamide.
What is the SMILES notation for 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-[2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxyethyl]-1λ3-iodinan-1-yl]methyl]benzamide?
The canonical SMILES for 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-[2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxyethyl]-1λ3-iodinan-1-yl]methyl]benzamide is CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCI4CCC(CCOC(C)(C(F)(F)F)C(F)(F)F)CC4)cc3)oc12.
What is the InChIKey of 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-[2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxyethyl]-1λ3-iodinan-1-yl]methyl]benzamide?
The InChIKey is QWFOVBDPWXPPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F6IN3O3/c1-18(2)23-14-20(16-38)15-24-25(23)43-27(40-24)22-6-4-21(5-7-22)26(41)39-17-37-11-8-19(9-12-37)10-13-42-28(3,29(31,32)33)30(34,35)36/h4-7,14-15,18-19H,8-13,17H2,1-3H3,(H,39,41).
What are the key properties of 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-[2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxyethyl]-1λ3-iodinan-1-yl]methyl]benzamide?
4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-[2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxyethyl]-1λ3-iodinan-1-yl]methyl]benzamide has a molecular weight of 723.50 g/mol, XLogP of 8.38, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-[2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxyethyl]-1λ3-iodinan-1-yl]methyl]benzamide is sourced from PubChem (CID 162585482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).