N-[2,6-di(propan-2-yl)phenyl]-2-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide

C28H28F3NO2 — CID 3072811

IUPACN-[2,6-di(propan-2-yl)phenyl]-2-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)C1c2ccccc2COc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C28H28F3NO2/c1-16(2)20-10-7-11-21(17(3)4)26(20)32-27(33)25-22-9-6-5-8-18(22)15-34-24-13-12-19(14-23(24)25)28(29,30)31/h5-14,16-17,25H,15H2,1-4H3,(H,32,33)
InChIKeyDICGWXUOYQBIMK-UHFFFAOYSA-N
MW467.53 g/mol
LogP7.62
Rot. Bonds4

About N-[2,6-di(propan-2-yl)phenyl]-2-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide

N-[2,6-di(propan-2-yl)phenyl]-2-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide (PubChem CID 3072811) has the molecular formula C28H28F3NO2 and a molecular weight of 467.53 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-2-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide.

Molecular Properties

Compound NameN-[2,6-di(propan-2-yl)phenyl]-2-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
PubChem CID3072811
Molecular FormulaC28H28F3NO2
Molecular Weight467.53 g/mol
Exact Mass467.21
IUPAC NameN-[2,6-di(propan-2-yl)phenyl]-2-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)C1c2ccccc2COc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C28H28F3NO2/c1-16(2)20-10-7-11-21(17(3)4)26(20)32-27(33)25-22-9-6-5-8-18(22)15-34-24-13-12-19(14-23(24)25)28(29,30)31/h5-14,16-17,25H,15H2,1-4H3,(H,32,33)
InChIKeyDICGWXUOYQBIMK-UHFFFAOYSA-N
XLogP7.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.53
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-2-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-2-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide (CID 3072811) is N-[2,6-di(propan-2-yl)phenyl]-2-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide.
What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-2-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-2-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide is CC(C)c1cccc(C(C)C)c1NC(=O)C1c2ccccc2COc2ccc(C(F)(F)F)cc21.
What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-2-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
The InChIKey is DICGWXUOYQBIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3NO2/c1-16(2)20-10-7-11-21(17(3)4)26(20)32-27(33)25-22-9-6-5-8-18(22)15-34-24-13-12-19(14-23(24)25)28(29,30)31/h5-14,16-17,25H,15H2,1-4H3,(H,32,33).
What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-2-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
N-[2,6-di(propan-2-yl)phenyl]-2-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide has a molecular weight of 467.53 g/mol, XLogP of 7.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-di(propan-2-yl)phenyl]-2-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide is sourced from PubChem (CID 3072811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).