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

C29H33F3N2O3 — CID 22913161

IUPAC[1,1,1-trifluoro-3-[2-[4-(4-hexylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] butanoate
SMILESCCCCCCc1ccc(-c2ccc(-c3ncc(OCC(OC(=O)CCC)C(F)(F)F)cn3)cc2)cc1
InChIInChI=1S/C29H33F3N2O3/c1-3-5-6-7-9-21-10-12-22(13-11-21)23-14-16-24(17-15-23)28-33-18-25(19-34-28)36-20-26(29(30,31)32)37-27(35)8-4-2/h10-19,26H,3-9,20H2,1-2H3
InChIKeyJSSYQVNZCGGTMB-UHFFFAOYSA-N
MW514.59 g/mol
LogP7.59
Rot. Bonds13

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

[1,1,1-trifluoro-3-[2-[4-(4-hexylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] butanoate (PubChem CID 22913161) has the molecular formula C29H33F3N2O3 and a molecular weight of 514.59 g/mol. Its IUPAC name is [1,1,1-trifluoro-3-[2-[4-(4-hexylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] butanoate.

Molecular Properties

Compound Name[1,1,1-trifluoro-3-[2-[4-(4-hexylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] butanoate
PubChem CID22913161
Molecular FormulaC29H33F3N2O3
Molecular Weight514.59 g/mol
Exact Mass514.24
IUPAC Name[1,1,1-trifluoro-3-[2-[4-(4-hexylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] butanoate
SMILESCCCCCCc1ccc(-c2ccc(-c3ncc(OCC(OC(=O)CCC)C(F)(F)F)cn3)cc2)cc1
InChIInChI=1S/C29H33F3N2O3/c1-3-5-6-7-9-21-10-12-22(13-11-21)23-14-16-24(17-15-23)28-33-18-25(19-34-28)36-20-26(29(30,31)32)37-27(35)8-4-2/h10-19,26H,3-9,20H2,1-2H3
InChIKeyJSSYQVNZCGGTMB-UHFFFAOYSA-N
XLogP7.59
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.59
LogP ≤ 57.59
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-hexylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] butanoate?
The IUPAC name of [1,1,1-trifluoro-3-[2-[4-(4-hexylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] butanoate (CID 22913161) is [1,1,1-trifluoro-3-[2-[4-(4-hexylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] butanoate.
What is the SMILES notation for [1,1,1-trifluoro-3-[2-[4-(4-hexylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] butanoate?
The canonical SMILES for [1,1,1-trifluoro-3-[2-[4-(4-hexylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] butanoate is CCCCCCc1ccc(-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-hexylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] butanoate?
The InChIKey is JSSYQVNZCGGTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N2O3/c1-3-5-6-7-9-21-10-12-22(13-11-21)23-14-16-24(17-15-23)28-33-18-25(19-34-28)36-20-26(29(30,31)32)37-27(35)8-4-2/h10-19,26H,3-9,20H2,1-2H3.
What are the key properties of [1,1,1-trifluoro-3-[2-[4-(4-hexylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] butanoate?
[1,1,1-trifluoro-3-[2-[4-(4-hexylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] butanoate has a molecular weight of 514.59 g/mol, XLogP of 7.59, 13 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-hexylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] butanoate is sourced from PubChem (CID 22913161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).