4-(4-fluorophenoxy)-2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]pyrimidine

C19H22F4N4O2 — CID 56574204

IUPAC4-(4-fluorophenoxy)-2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]pyrimidine
SMILESFc1ccc(Oc2ccnc(N3CCN(CCCOCC(F)(F)F)CC3)n2)cc1
InChIInChI=1S/C19H22F4N4O2/c20-15-2-4-16(5-3-15)29-17-6-7-24-18(25-17)27-11-9-26(10-12-27)8-1-13-28-14-19(21,22)23/h2-7H,1,8-14H2
InChIKeyHKWSHASCUUWMND-UHFFFAOYSA-N
MW414.40 g/mol
LogP3.50
Rot. Bonds8

About 4-(4-fluorophenoxy)-2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]pyrimidine

4-(4-fluorophenoxy)-2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]pyrimidine (PubChem CID 56574204) has the molecular formula C19H22F4N4O2 and a molecular weight of 414.40 g/mol. Its IUPAC name is 4-(4-fluorophenoxy)-2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-(4-fluorophenoxy)-2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]pyrimidine
PubChem CID56574204
Molecular FormulaC19H22F4N4O2
Molecular Weight414.40 g/mol
Exact Mass414.17
IUPAC Name4-(4-fluorophenoxy)-2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]pyrimidine
SMILESFc1ccc(Oc2ccnc(N3CCN(CCCOCC(F)(F)F)CC3)n2)cc1
InChIInChI=1S/C19H22F4N4O2/c20-15-2-4-16(5-3-15)29-17-6-7-24-18(25-17)27-11-9-26(10-12-27)8-1-13-28-14-19(21,22)23/h2-7H,1,8-14H2
InChIKeyHKWSHASCUUWMND-UHFFFAOYSA-N
XLogP3.50
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.40
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-(4-fluorophenoxy)-2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 4-(4-fluorophenoxy)-2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]pyrimidine (CID 56574204) is 4-(4-fluorophenoxy)-2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 4-(4-fluorophenoxy)-2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 4-(4-fluorophenoxy)-2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]pyrimidine is Fc1ccc(Oc2ccnc(N3CCN(CCCOCC(F)(F)F)CC3)n2)cc1.
What is the InChIKey of 4-(4-fluorophenoxy)-2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]pyrimidine?
The InChIKey is HKWSHASCUUWMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F4N4O2/c20-15-2-4-16(5-3-15)29-17-6-7-24-18(25-17)27-11-9-26(10-12-27)8-1-13-28-14-19(21,22)23/h2-7H,1,8-14H2.
What are the key properties of 4-(4-fluorophenoxy)-2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]pyrimidine?
4-(4-fluorophenoxy)-2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]pyrimidine has a molecular weight of 414.40 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenoxy)-2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 56574204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).