2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

C22H29F3N4O2 — CID 10622877

IUPAC2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1C2CCCN2C(=O)CN1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H29F3N4O2/c23-22(24,25)17-5-3-6-18(15-17)27-13-11-26(12-14-27)8-1-2-9-28-16-20(30)29-10-4-7-19(29)21(28)31/h3,5-6,15,19H,1-2,4,7-14,16H2
InChIKeyIBBDKVXHADYTFU-UHFFFAOYSA-N
MW438.49 g/mol
LogP2.44
Rot. Bonds6

About 2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 10622877) has the molecular formula C22H29F3N4O2 and a molecular weight of 438.49 g/mol. Its IUPAC name is 2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID10622877
Molecular FormulaC22H29F3N4O2
Molecular Weight438.49 g/mol
Exact Mass438.22
IUPAC Name2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1C2CCCN2C(=O)CN1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H29F3N4O2/c23-22(24,25)17-5-3-6-18(15-17)27-13-11-26(12-14-27)8-1-2-9-28-16-20(30)29-10-4-7-19(29)21(28)31/h3,5-6,15,19H,1-2,4,7-14,16H2
InChIKeyIBBDKVXHADYTFU-UHFFFAOYSA-N
XLogP2.44
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of 2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (CID 10622877) is 2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for 2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for 2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is O=C1C2CCCN2C(=O)CN1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is IBBDKVXHADYTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N4O2/c23-22(24,25)17-5-3-6-18(15-17)27-13-11-26(12-14-27)8-1-2-9-28-16-20(30)29-10-4-7-19(29)21(28)31/h3,5-6,15,19H,1-2,4,7-14,16H2.
What are the key properties of 2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 438.49 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 10622877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).