[1,1,1-trifluoro-3-[2-[4-(4-pentylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] butanoate

C28H31F3N2O3 — CID 22913515

IUPAC[1,1,1-trifluoro-3-[2-[4-(4-pentylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] butanoate
SMILESCCCCCc1ccc(-c2ccc(-c3ncc(OCC(OC(=O)CCC)C(F)(F)F)cn3)cc2)cc1
InChIInChI=1S/C28H31F3N2O3/c1-3-5-6-8-20-9-11-21(12-10-20)22-13-15-23(16-14-22)27-32-17-24(18-33-27)35-19-25(28(29,30)31)36-26(34)7-4-2/h9-18,25H,3-8,19H2,1-2H3
InChIKeyFUAOEPIAYUEGGA-UHFFFAOYSA-N
MW500.56 g/mol
LogP7.20
Rot. Bonds12

About [1,1,1-trifluoro-3-[2-[4-(4-pentylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] butanoate

[1,1,1-trifluoro-3-[2-[4-(4-pentylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] butanoate (PubChem CID 22913515) has the molecular formula C28H31F3N2O3 and a molecular weight of 500.56 g/mol. Its IUPAC name is [1,1,1-trifluoro-3-[2-[4-(4-pentylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] butanoate.

Molecular Properties

Compound Name[1,1,1-trifluoro-3-[2-[4-(4-pentylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] butanoate
PubChem CID22913515
Molecular FormulaC28H31F3N2O3
Molecular Weight500.56 g/mol
Exact Mass500.23
IUPAC Name[1,1,1-trifluoro-3-[2-[4-(4-pentylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] butanoate
SMILESCCCCCc1ccc(-c2ccc(-c3ncc(OCC(OC(=O)CCC)C(F)(F)F)cn3)cc2)cc1
InChIInChI=1S/C28H31F3N2O3/c1-3-5-6-8-20-9-11-21(12-10-20)22-13-15-23(16-14-22)27-32-17-24(18-33-27)35-19-25(28(29,30)31)36-26(34)7-4-2/h9-18,25H,3-8,19H2,1-2H3
InChIKeyFUAOEPIAYUEGGA-UHFFFAOYSA-N
XLogP7.20
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.56
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [1,1,1-trifluoro-3-[2-[4-(4-pentylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] butanoate?
The IUPAC name of [1,1,1-trifluoro-3-[2-[4-(4-pentylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] butanoate (CID 22913515) is [1,1,1-trifluoro-3-[2-[4-(4-pentylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] butanoate.
What is the SMILES notation for [1,1,1-trifluoro-3-[2-[4-(4-pentylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] butanoate?
The canonical SMILES for [1,1,1-trifluoro-3-[2-[4-(4-pentylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] butanoate is CCCCCc1ccc(-c2ccc(-c3ncc(OCC(OC(=O)CCC)C(F)(F)F)cn3)cc2)cc1.
What is the InChIKey of [1,1,1-trifluoro-3-[2-[4-(4-pentylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] butanoate?
The InChIKey is FUAOEPIAYUEGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N2O3/c1-3-5-6-8-20-9-11-21(12-10-20)22-13-15-23(16-14-22)27-32-17-24(18-33-27)35-19-25(28(29,30)31)36-26(34)7-4-2/h9-18,25H,3-8,19H2,1-2H3.
What are the key properties of [1,1,1-trifluoro-3-[2-[4-(4-pentylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] butanoate?
[1,1,1-trifluoro-3-[2-[4-(4-pentylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] butanoate has a molecular weight of 500.56 g/mol, XLogP of 7.20, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1-trifluoro-3-[2-[4-(4-pentylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] butanoate is sourced from PubChem (CID 22913515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).