2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

C20H25F3N4O2 — CID 10669270

IUPAC2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1C2CCCN2C(=O)N1CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H25F3N4O2/c21-20(22,23)15-4-1-5-16(14-15)25-12-10-24(11-13-25)7-3-9-27-18(28)17-6-2-8-26(17)19(27)29/h1,4-5,14,17H,2-3,6-13H2
InChIKeyHKGPUBHAVBDTQE-UHFFFAOYSA-N
MW410.44 g/mol
LogP2.64
Rot. Bonds5

About 2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 10669270) has the molecular formula C20H25F3N4O2 and a molecular weight of 410.44 g/mol. Its IUPAC name is 2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID10669270
Molecular FormulaC20H25F3N4O2
Molecular Weight410.44 g/mol
Exact Mass410.19
IUPAC Name2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1C2CCCN2C(=O)N1CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H25F3N4O2/c21-20(22,23)15-4-1-5-16(14-15)25-12-10-24(11-13-25)7-3-9-27-18(28)17-6-2-8-26(17)19(27)29/h1,4-5,14,17H,2-3,6-13H2
InChIKeyHKGPUBHAVBDTQE-UHFFFAOYSA-N
XLogP2.64
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of 2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 10669270) is 2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for 2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for 2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is O=C1C2CCCN2C(=O)N1CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is HKGPUBHAVBDTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O2/c21-20(22,23)15-4-1-5-16(14-15)25-12-10-24(11-13-25)7-3-9-27-18(28)17-6-2-8-26(17)19(27)29/h1,4-5,14,17H,2-3,6-13H2.
What are the key properties of 2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 410.44 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 10669270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).