3-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1,3-diazinane-2,4-dione

C19H24F4N4O3 — CID 15840661

IUPAC3-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1,3-diazinane-2,4-dione
SMILESO=C1CCNC(=O)N1CCCN1CCN(c2ccc(F)cc2OCC(F)(F)F)CC1
InChIInChI=1S/C19H24F4N4O3/c20-14-2-3-15(16(12-14)30-13-19(21,22)23)26-10-8-25(9-11-26)6-1-7-27-17(28)4-5-24-18(27)29/h2-3,12H,1,4-11,13H2,(H,24,29)
InChIKeyUOHTVECYVGDMIO-UHFFFAOYSA-N
MW432.42 g/mol
LogP2.22
Rot. Bonds7

About 3-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1,3-diazinane-2,4-dione

3-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1,3-diazinane-2,4-dione (PubChem CID 15840661) has the molecular formula C19H24F4N4O3 and a molecular weight of 432.42 g/mol. Its IUPAC name is 3-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name3-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1,3-diazinane-2,4-dione
PubChem CID15840661
Molecular FormulaC19H24F4N4O3
Molecular Weight432.42 g/mol
Exact Mass432.18
IUPAC Name3-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1,3-diazinane-2,4-dione
SMILESO=C1CCNC(=O)N1CCCN1CCN(c2ccc(F)cc2OCC(F)(F)F)CC1
InChIInChI=1S/C19H24F4N4O3/c20-14-2-3-15(16(12-14)30-13-19(21,22)23)26-10-8-25(9-11-26)6-1-7-27-17(28)4-5-24-18(27)29/h2-3,12H,1,4-11,13H2,(H,24,29)
InChIKeyUOHTVECYVGDMIO-UHFFFAOYSA-N
XLogP2.22
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.42
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1,3-diazinane-2,4-dione with MolForge

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Related Compounds

Urapidil
CID 5639
5-Methylurapidil
CID 5640
Urapidil hydrochloride
CID 167980
RS-100975
CID 9872515
RS-100329
CID 3567002
Rwj-69736
CID 9866614
Rwj-38063
CID 9887378
(5S,6R)-3-(3-{4-[4-Fluoro-2-(2,2,2-trifluoro-ethoxy)-phenyl]-piperazin-1-yl}-propyl)-5,6-dihydroxy-5-methyl-dihydro-pyrimidine-2,4-dione
CID 44390740
3-[3-[4-[2-(2,2,2-Trifluoroethoxy)-4-fluorophenyl]piperazino]propyl]-5-ethyluracil
CID 9891937
1-(2,4-Difluorophenyl)-3-(4-(4-(2-isopropoxyphenyl)piperazin-1-yl)cyclohexyl)urea
CID 16041628
1-(2,5-Difluorophenyl)-3-(4-(4-(2-isopropoxyphenyl)piperazin-1-yl)cyclohexyl)urea
CID 16041629
5,6-dimethyl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1H-pyrimidine-2,4-dione
CID 44298611

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 3-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1,3-diazinane-2,4-dione (CID 15840661) is 3-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 3-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 3-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1,3-diazinane-2,4-dione is O=C1CCNC(=O)N1CCCN1CCN(c2ccc(F)cc2OCC(F)(F)F)CC1.
What is the InChIKey of 3-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1,3-diazinane-2,4-dione?
The InChIKey is UOHTVECYVGDMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F4N4O3/c20-14-2-3-15(16(12-14)30-13-19(21,22)23)26-10-8-25(9-11-26)6-1-7-27-17(28)4-5-24-18(27)29/h2-3,12H,1,4-11,13H2,(H,24,29).
What are the key properties of 3-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1,3-diazinane-2,4-dione?
3-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1,3-diazinane-2,4-dione has a molecular weight of 432.42 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 15840661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).