4-phenyl-6-propan-2-yloxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine

C24H25F3N4O — CID 11476244

IUPAC4-phenyl-6-propan-2-yloxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
SMILESCC(C)Oc1cc(-c2ccccc2)nc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C24H25F3N4O/c1-17(2)32-22-16-21(18-7-4-3-5-8-18)28-23(29-22)31-13-11-30(12-14-31)20-10-6-9-19(15-20)24(25,26)27/h3-10,15-17H,11-14H2,1-2H3
InChIKeyMTWRSEHLEMHSSS-UHFFFAOYSA-N
MW442.49 g/mol
LogP5.28
Rot. Bonds5

About 4-phenyl-6-propan-2-yloxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine

4-phenyl-6-propan-2-yloxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine (PubChem CID 11476244) has the molecular formula C24H25F3N4O and a molecular weight of 442.49 g/mol. Its IUPAC name is 4-phenyl-6-propan-2-yloxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-phenyl-6-propan-2-yloxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
PubChem CID11476244
Molecular FormulaC24H25F3N4O
Molecular Weight442.49 g/mol
Exact Mass442.20
IUPAC Name4-phenyl-6-propan-2-yloxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
SMILESCC(C)Oc1cc(-c2ccccc2)nc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C24H25F3N4O/c1-17(2)32-22-16-21(18-7-4-3-5-8-18)28-23(29-22)31-13-11-30(12-14-31)20-10-6-9-19(15-20)24(25,26)27/h3-10,15-17H,11-14H2,1-2H3
InChIKeyMTWRSEHLEMHSSS-UHFFFAOYSA-N
XLogP5.28
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.49
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-6-propan-2-yloxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 4-phenyl-6-propan-2-yloxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine (CID 11476244) is 4-phenyl-6-propan-2-yloxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 4-phenyl-6-propan-2-yloxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 4-phenyl-6-propan-2-yloxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine is CC(C)Oc1cc(-c2ccccc2)nc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)n1.
What is the InChIKey of 4-phenyl-6-propan-2-yloxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine?
The InChIKey is MTWRSEHLEMHSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O/c1-17(2)32-22-16-21(18-7-4-3-5-8-18)28-23(29-22)31-13-11-30(12-14-31)20-10-6-9-19(15-20)24(25,26)27/h3-10,15-17H,11-14H2,1-2H3.
What are the key properties of 4-phenyl-6-propan-2-yloxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine?
4-phenyl-6-propan-2-yloxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine has a molecular weight of 442.49 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-6-propan-2-yloxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 11476244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).