1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-4-[3-(trifluoromethoxy)phenyl]tetrazol-5-one

C19H22F3N7O4 — CID 86567002

IUPAC1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-4-[3-(trifluoromethoxy)phenyl]tetrazol-5-one
SMILESO=C(CN1CCN(C(=O)n2nnn(-c3cccc(OC(F)(F)F)c3)c2=O)CC1)N1CCCC1
InChIInChI=1S/C19H22F3N7O4/c20-19(21,22)33-15-5-3-4-14(12-15)28-18(32)29(24-23-28)17(31)27-10-8-25(9-11-27)13-16(30)26-6-1-2-7-26/h3-5,12H,1-2,6-11,13H2
InChIKeyRLLVENLRSWXEFP-UHFFFAOYSA-N
MW469.42 g/mol
LogP0.54
Rot. Bonds4

About 1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-4-[3-(trifluoromethoxy)phenyl]tetrazol-5-one

1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-4-[3-(trifluoromethoxy)phenyl]tetrazol-5-one (PubChem CID 86567002) has the molecular formula C19H22F3N7O4 and a molecular weight of 469.42 g/mol. Its IUPAC name is 1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-4-[3-(trifluoromethoxy)phenyl]tetrazol-5-one.

Molecular Properties

Compound Name1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-4-[3-(trifluoromethoxy)phenyl]tetrazol-5-one
PubChem CID86567002
Molecular FormulaC19H22F3N7O4
Molecular Weight469.42 g/mol
Exact Mass469.17
IUPAC Name1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-4-[3-(trifluoromethoxy)phenyl]tetrazol-5-one
SMILESO=C(CN1CCN(C(=O)n2nnn(-c3cccc(OC(F)(F)F)c3)c2=O)CC1)N1CCCC1
InChIInChI=1S/C19H22F3N7O4/c20-19(21,22)33-15-5-3-4-14(12-15)28-18(32)29(24-23-28)17(31)27-10-8-25(9-11-27)13-16(30)26-6-1-2-7-26/h3-5,12H,1-2,6-11,13H2
InChIKeyRLLVENLRSWXEFP-UHFFFAOYSA-N
XLogP0.54
TPSA105.80 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.42
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amidotetrazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-4-[3-(trifluoromethoxy)phenyl]tetrazol-5-one?
The IUPAC name of 1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-4-[3-(trifluoromethoxy)phenyl]tetrazol-5-one (CID 86567002) is 1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-4-[3-(trifluoromethoxy)phenyl]tetrazol-5-one.
What is the SMILES notation for 1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-4-[3-(trifluoromethoxy)phenyl]tetrazol-5-one?
The canonical SMILES for 1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-4-[3-(trifluoromethoxy)phenyl]tetrazol-5-one is O=C(CN1CCN(C(=O)n2nnn(-c3cccc(OC(F)(F)F)c3)c2=O)CC1)N1CCCC1.
What is the InChIKey of 1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-4-[3-(trifluoromethoxy)phenyl]tetrazol-5-one?
The InChIKey is RLLVENLRSWXEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N7O4/c20-19(21,22)33-15-5-3-4-14(12-15)28-18(32)29(24-23-28)17(31)27-10-8-25(9-11-27)13-16(30)26-6-1-2-7-26/h3-5,12H,1-2,6-11,13H2.
What are the key properties of 1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-4-[3-(trifluoromethoxy)phenyl]tetrazol-5-one?
1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-4-[3-(trifluoromethoxy)phenyl]tetrazol-5-one has a molecular weight of 469.42 g/mol, XLogP of 0.54, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-4-[3-(trifluoromethoxy)phenyl]tetrazol-5-one is sourced from PubChem (CID 86567002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).