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

C33H41F3N2O4 — CID 22913419

IUPAC[1,1,1-trifluoro-3-[2-[4-(4-heptylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate
SMILESCCCCCCCc1ccc(-c2ccc(-c3ncc(OCC(OC(=O)C(C)OCCCC)C(F)(F)F)cn3)cc2)cc1
InChIInChI=1S/C33H41F3N2O4/c1-4-6-8-9-10-11-25-12-14-26(15-13-25)27-16-18-28(19-17-27)31-37-21-29(22-38-31)41-23-30(33(34,35)36)42-32(39)24(3)40-20-7-5-2/h12-19,21-22,24,30H,4-11,20,23H2,1-3H3
InChIKeyYVGISOJEIGZRBU-UHFFFAOYSA-N
MW586.70 g/mol
LogP8.38
Rot. Bonds17

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

[1,1,1-trifluoro-3-[2-[4-(4-heptylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate (PubChem CID 22913419) has the molecular formula C33H41F3N2O4 and a molecular weight of 586.70 g/mol. Its IUPAC name is [1,1,1-trifluoro-3-[2-[4-(4-heptylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate.

Molecular Properties

Compound Name[1,1,1-trifluoro-3-[2-[4-(4-heptylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate
PubChem CID22913419
Molecular FormulaC33H41F3N2O4
Molecular Weight586.70 g/mol
Exact Mass586.30
IUPAC Name[1,1,1-trifluoro-3-[2-[4-(4-heptylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate
SMILESCCCCCCCc1ccc(-c2ccc(-c3ncc(OCC(OC(=O)C(C)OCCCC)C(F)(F)F)cn3)cc2)cc1
InChIInChI=1S/C33H41F3N2O4/c1-4-6-8-9-10-11-25-12-14-26(15-13-25)27-16-18-28(19-17-27)31-37-21-29(22-38-31)41-23-30(33(34,35)36)42-32(39)24(3)40-20-7-5-2/h12-19,21-22,24,30H,4-11,20,23H2,1-3H3
InChIKeyYVGISOJEIGZRBU-UHFFFAOYSA-N
XLogP8.38
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.70
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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] 2-butoxypropanoate 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] 2-butoxypropanoate?
The IUPAC name of [1,1,1-trifluoro-3-[2-[4-(4-heptylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate (CID 22913419) is [1,1,1-trifluoro-3-[2-[4-(4-heptylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate.
What is the SMILES notation for [1,1,1-trifluoro-3-[2-[4-(4-heptylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate?
The canonical SMILES for [1,1,1-trifluoro-3-[2-[4-(4-heptylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate is CCCCCCCc1ccc(-c2ccc(-c3ncc(OCC(OC(=O)C(C)OCCCC)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] 2-butoxypropanoate?
The InChIKey is YVGISOJEIGZRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F3N2O4/c1-4-6-8-9-10-11-25-12-14-26(15-13-25)27-16-18-28(19-17-27)31-37-21-29(22-38-31)41-23-30(33(34,35)36)42-32(39)24(3)40-20-7-5-2/h12-19,21-22,24,30H,4-11,20,23H2,1-3H3.
What are the key properties of [1,1,1-trifluoro-3-[2-[4-(4-heptylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate?
[1,1,1-trifluoro-3-[2-[4-(4-heptylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate has a molecular weight of 586.70 g/mol, XLogP of 8.38, 17 rotatable bonds, 0 hydrogen bond donors, and 6 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] 2-butoxypropanoate is sourced from PubChem (CID 22913419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).