5-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,4-diazepane-1-carboxamide

C15H18F3N3O2 — CID 95977879

IUPAC5-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,4-diazepane-1-carboxamide
SMILESC[C@@H](NC(=O)N1CCNC(=O)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H18F3N3O2/c1-10(11-2-4-12(5-3-11)15(16,17)18)20-14(23)21-8-6-13(22)19-7-9-21/h2-5,10H,6-9H2,1H3,(H,19,22)(H,20,23)/t10-/m1/s1
InChIKeyUHBBFUPKVNILLQ-SNVBAGLBSA-N
MW329.32 g/mol
LogP2.30
Rot. Bonds2

About 5-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,4-diazepane-1-carboxamide

5-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,4-diazepane-1-carboxamide (PubChem CID 95977879) has the molecular formula C15H18F3N3O2 and a molecular weight of 329.32 g/mol. Its IUPAC name is 5-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name5-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,4-diazepane-1-carboxamide
PubChem CID95977879
Molecular FormulaC15H18F3N3O2
Molecular Weight329.32 g/mol
Exact Mass329.14
IUPAC Name5-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,4-diazepane-1-carboxamide
SMILESC[C@@H](NC(=O)N1CCNC(=O)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H18F3N3O2/c1-10(11-2-4-12(5-3-11)15(16,17)18)20-14(23)21-8-6-13(22)19-7-9-21/h2-5,10H,6-9H2,1H3,(H,19,22)(H,20,23)/t10-/m1/s1
InChIKeyUHBBFUPKVNILLQ-SNVBAGLBSA-N
XLogP2.30
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 5-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,4-diazepane-1-carboxamide (CID 95977879) is 5-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 5-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 5-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,4-diazepane-1-carboxamide is C[C@@H](NC(=O)N1CCNC(=O)CC1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,4-diazepane-1-carboxamide?
The InChIKey is UHBBFUPKVNILLQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H18F3N3O2/c1-10(11-2-4-12(5-3-11)15(16,17)18)20-14(23)21-8-6-13(22)19-7-9-21/h2-5,10H,6-9H2,1H3,(H,19,22)(H,20,23)/t10-/m1/s1.
What are the key properties of 5-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,4-diazepane-1-carboxamide?
5-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,4-diazepane-1-carboxamide has a molecular weight of 329.32 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 95977879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).