1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-5-one

C11H16F3N3O2 — CID 55227834

IUPAC1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)C2(C(F)(F)F)CCNC2)CCN1
InChIInChI=1S/C11H16F3N3O2/c12-11(13,14)10(2-3-15-7-10)9(19)17-5-1-8(18)16-4-6-17/h15H,1-7H2,(H,16,18)
InChIKeyYHOUKYLEWROVNB-UHFFFAOYSA-N
MW279.26 g/mol
LogP-0.12
Rot. Bonds1

About 1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-5-one

1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-5-one (PubChem CID 55227834) has the molecular formula C11H16F3N3O2 and a molecular weight of 279.26 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-5-one
PubChem CID55227834
Molecular FormulaC11H16F3N3O2
Molecular Weight279.26 g/mol
Exact Mass279.12
IUPAC Name1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)C2(C(F)(F)F)CCNC2)CCN1
InChIInChI=1S/C11H16F3N3O2/c12-11(13,14)10(2-3-15-7-10)9(19)17-5-1-8(18)16-4-6-17/h15H,1-7H2,(H,16,18)
InChIKeyYHOUKYLEWROVNB-UHFFFAOYSA-N
XLogP-0.12
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-5-one (CID 55227834) is 1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-5-one is O=C1CCN(C(=O)C2(C(F)(F)F)CCNC2)CCN1.
What is the InChIKey of 1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-5-one?
The InChIKey is YHOUKYLEWROVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O2/c12-11(13,14)10(2-3-15-7-10)9(19)17-5-1-8(18)16-4-6-17/h15H,1-7H2,(H,16,18).
What are the key properties of 1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-5-one?
1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-5-one has a molecular weight of 279.26 g/mol, XLogP of -0.12, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-5-one is sourced from PubChem (CID 55227834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).