4-[4-(trifluoromethyl)benzoyl]-N-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-1,4-diazepane-1-carboxamide

C18H16F6N4O3 — CID 118728139

IUPAC4-[4-(trifluoromethyl)benzoyl]-N-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)on1)N1CCCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H16F6N4O3/c19-17(20,21)12-4-2-11(3-5-12)15(29)27-6-1-7-28(9-8-27)16(30)25-14-10-13(31-26-14)18(22,23)24/h2-5,10H,1,6-9H2,(H,25,26,30)
InChIKeyGNLUXEUFYBODRR-UHFFFAOYSA-N
MW450.34 g/mol
LogP4.09
Rot. Bonds2

About 4-[4-(trifluoromethyl)benzoyl]-N-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-1,4-diazepane-1-carboxamide

4-[4-(trifluoromethyl)benzoyl]-N-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-1,4-diazepane-1-carboxamide (PubChem CID 118728139) has the molecular formula C18H16F6N4O3 and a molecular weight of 450.34 g/mol. Its IUPAC name is 4-[4-(trifluoromethyl)benzoyl]-N-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[4-(trifluoromethyl)benzoyl]-N-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-1,4-diazepane-1-carboxamide
PubChem CID118728139
Molecular FormulaC18H16F6N4O3
Molecular Weight450.34 g/mol
Exact Mass450.11
IUPAC Name4-[4-(trifluoromethyl)benzoyl]-N-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)on1)N1CCCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H16F6N4O3/c19-17(20,21)12-4-2-11(3-5-12)15(29)27-6-1-7-28(9-8-27)16(30)25-14-10-13(31-26-14)18(22,23)24/h2-5,10H,1,6-9H2,(H,25,26,30)
InChIKeyGNLUXEUFYBODRR-UHFFFAOYSA-N
XLogP4.09
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.34
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(trifluoromethyl)benzoyl]-N-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[4-(trifluoromethyl)benzoyl]-N-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-1,4-diazepane-1-carboxamide (CID 118728139) is 4-[4-(trifluoromethyl)benzoyl]-N-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[4-(trifluoromethyl)benzoyl]-N-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[4-(trifluoromethyl)benzoyl]-N-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-1,4-diazepane-1-carboxamide is O=C(Nc1cc(C(F)(F)F)on1)N1CCCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 4-[4-(trifluoromethyl)benzoyl]-N-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-1,4-diazepane-1-carboxamide?
The InChIKey is GNLUXEUFYBODRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F6N4O3/c19-17(20,21)12-4-2-11(3-5-12)15(29)27-6-1-7-28(9-8-27)16(30)25-14-10-13(31-26-14)18(22,23)24/h2-5,10H,1,6-9H2,(H,25,26,30).
What are the key properties of 4-[4-(trifluoromethyl)benzoyl]-N-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-1,4-diazepane-1-carboxamide?
4-[4-(trifluoromethyl)benzoyl]-N-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-1,4-diazepane-1-carboxamide has a molecular weight of 450.34 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethyl)benzoyl]-N-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 118728139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).