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

C30H35F3N2O3 — CID 22913331

IUPAC[1,1,1-trifluoro-3-[2-[4-(4-heptylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] butanoate
SMILESCCCCCCCc1ccc(-c2ccc(-c3ncc(OCC(OC(=O)CCC)C(F)(F)F)cn3)cc2)cc1
InChIInChI=1S/C30H35F3N2O3/c1-3-5-6-7-8-10-22-11-13-23(14-12-22)24-15-17-25(18-16-24)29-34-19-26(20-35-29)37-21-27(30(31,32)33)38-28(36)9-4-2/h11-20,27H,3-10,21H2,1-2H3
InChIKeyMDNBRCUBORFZGJ-UHFFFAOYSA-N
MW528.62 g/mol
LogP7.98
Rot. Bonds14

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

[1,1,1-trifluoro-3-[2-[4-(4-heptylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] butanoate (PubChem CID 22913331) has the molecular formula C30H35F3N2O3 and a molecular weight of 528.62 g/mol. Its IUPAC name is [1,1,1-trifluoro-3-[2-[4-(4-heptylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] butanoate.

Molecular Properties

Compound Name[1,1,1-trifluoro-3-[2-[4-(4-heptylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] butanoate
PubChem CID22913331
Molecular FormulaC30H35F3N2O3
Molecular Weight528.62 g/mol
Exact Mass528.26
IUPAC Name[1,1,1-trifluoro-3-[2-[4-(4-heptylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] butanoate
SMILESCCCCCCCc1ccc(-c2ccc(-c3ncc(OCC(OC(=O)CCC)C(F)(F)F)cn3)cc2)cc1
InChIInChI=1S/C30H35F3N2O3/c1-3-5-6-7-8-10-22-11-13-23(14-12-22)24-15-17-25(18-16-24)29-34-19-26(20-35-29)37-21-27(30(31,32)33)38-28(36)9-4-2/h11-20,27H,3-10,21H2,1-2H3
InChIKeyMDNBRCUBORFZGJ-UHFFFAOYSA-N
XLogP7.98
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.62
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [1,1,1-trifluoro-3-[2-[4-(4-heptylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1,1,1-trifluoro-3-[2-[4-(4-heptylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] butanoate?
The IUPAC name of [1,1,1-trifluoro-3-[2-[4-(4-heptylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] butanoate (CID 22913331) is [1,1,1-trifluoro-3-[2-[4-(4-heptylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] butanoate.
What is the SMILES notation for [1,1,1-trifluoro-3-[2-[4-(4-heptylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] butanoate?
The canonical SMILES for [1,1,1-trifluoro-3-[2-[4-(4-heptylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] butanoate is CCCCCCCc1ccc(-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-heptylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] butanoate?
The InChIKey is MDNBRCUBORFZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N2O3/c1-3-5-6-7-8-10-22-11-13-23(14-12-22)24-15-17-25(18-16-24)29-34-19-26(20-35-29)37-21-27(30(31,32)33)38-28(36)9-4-2/h11-20,27H,3-10,21H2,1-2H3.
What are the key properties of [1,1,1-trifluoro-3-[2-[4-(4-heptylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] butanoate?
[1,1,1-trifluoro-3-[2-[4-(4-heptylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] butanoate has a molecular weight of 528.62 g/mol, XLogP of 7.98, 14 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-heptylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] butanoate is sourced from PubChem (CID 22913331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).