tert-butyl 4-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,4-diazepane-1-carboxylate

C18H24F3N3O3 — CID 2815734

IUPACtert-butyl 4-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H24F3N3O3/c1-17(2,3)27-16(26)24-10-4-9-23(11-12-24)15(25)22-14-7-5-13(6-8-14)18(19,20)21/h5-8H,4,9-12H2,1-3H3,(H,22,25)
InChIKeyYPKAHRYADWTSGK-UHFFFAOYSA-N
MW387.40 g/mol
LogP4.18
Rot. Bonds1

About tert-butyl 4-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,4-diazepane-1-carboxylate (PubChem CID 2815734) has the molecular formula C18H24F3N3O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is tert-butyl 4-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,4-diazepane-1-carboxylate
PubChem CID2815734
Molecular FormulaC18H24F3N3O3
Molecular Weight387.40 g/mol
Exact Mass387.18
IUPAC Nametert-butyl 4-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H24F3N3O3/c1-17(2,3)27-16(26)24-10-4-9-23(11-12-24)15(25)22-14-7-5-13(6-8-14)18(19,20)21/h5-8H,4,9-12H2,1-3H3,(H,22,25)
InChIKeyYPKAHRYADWTSGK-UHFFFAOYSA-N
XLogP4.18
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,4-diazepane-1-carboxylate (CID 2815734) is tert-butyl 4-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,4-diazepane-1-carboxylate?
The InChIKey is YPKAHRYADWTSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O3/c1-17(2,3)27-16(26)24-10-4-9-23(11-12-24)15(25)22-14-7-5-13(6-8-14)18(19,20)21/h5-8H,4,9-12H2,1-3H3,(H,22,25).
What are the key properties of tert-butyl 4-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,4-diazepane-1-carboxylate has a molecular weight of 387.40 g/mol, XLogP of 4.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 2815734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).