1-(2-methoxyethyl)-3-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]pyrrolidin-2-one

C20H26F3N3O3 — CID 71835837

IUPAC1-(2-methoxyethyl)-3-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]pyrrolidin-2-one
SMILESCOCCN1CCC(N2CCCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)C1=O
InChIInChI=1S/C20H26F3N3O3/c1-29-14-13-26-10-7-17(19(26)28)24-8-2-9-25(12-11-24)18(27)15-3-5-16(6-4-15)20(21,22)23/h3-6,17H,2,7-14H2,1H3
InChIKeySZBBADLGMJKZBJ-UHFFFAOYSA-N
MW413.44 g/mol
LogP2.10
Rot. Bonds5

About 1-(2-methoxyethyl)-3-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]pyrrolidin-2-one

1-(2-methoxyethyl)-3-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]pyrrolidin-2-one (PubChem CID 71835837) has the molecular formula C20H26F3N3O3 and a molecular weight of 413.44 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]pyrrolidin-2-one
PubChem CID71835837
Molecular FormulaC20H26F3N3O3
Molecular Weight413.44 g/mol
Exact Mass413.19
IUPAC Name1-(2-methoxyethyl)-3-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]pyrrolidin-2-one
SMILESCOCCN1CCC(N2CCCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)C1=O
InChIInChI=1S/C20H26F3N3O3/c1-29-14-13-26-10-7-17(19(26)28)24-8-2-9-25(12-11-24)18(27)15-3-5-16(6-4-15)20(21,22)23/h3-6,17H,2,7-14H2,1H3
InChIKeySZBBADLGMJKZBJ-UHFFFAOYSA-N
XLogP2.10
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]pyrrolidin-2-one?
The IUPAC name of 1-(2-methoxyethyl)-3-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]pyrrolidin-2-one (CID 71835837) is 1-(2-methoxyethyl)-3-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]pyrrolidin-2-one?
The canonical SMILES for 1-(2-methoxyethyl)-3-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]pyrrolidin-2-one is COCCN1CCC(N2CCCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)C1=O.
What is the InChIKey of 1-(2-methoxyethyl)-3-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]pyrrolidin-2-one?
The InChIKey is SZBBADLGMJKZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3O3/c1-29-14-13-26-10-7-17(19(26)28)24-8-2-9-25(12-11-24)18(27)15-3-5-16(6-4-15)20(21,22)23/h3-6,17H,2,7-14H2,1H3.
What are the key properties of 1-(2-methoxyethyl)-3-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]pyrrolidin-2-one?
1-(2-methoxyethyl)-3-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]pyrrolidin-2-one has a molecular weight of 413.44 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 71835837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).