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

C32H39F3N2O4 — CID 22913229

IUPAC[1,1,1-trifluoro-3-[2-[4-(4-hexylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate
SMILESCCCCCCc1ccc(-c2ccc(-c3ncc(OCC(OC(=O)C(C)OCCCC)C(F)(F)F)cn3)cc2)cc1
InChIInChI=1S/C32H39F3N2O4/c1-4-6-8-9-10-24-11-13-25(14-12-24)26-15-17-27(18-16-26)30-36-20-28(21-37-30)40-22-29(32(33,34)35)41-31(38)23(3)39-19-7-5-2/h11-18,20-21,23,29H,4-10,19,22H2,1-3H3
InChIKeyMRRYRHQFKQUCSO-UHFFFAOYSA-N
MW572.67 g/mol
LogP7.99
Rot. Bonds16

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

[1,1,1-trifluoro-3-[2-[4-(4-hexylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate (PubChem CID 22913229) has the molecular formula C32H39F3N2O4 and a molecular weight of 572.67 g/mol. Its IUPAC name is [1,1,1-trifluoro-3-[2-[4-(4-hexylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate.

Molecular Properties

Compound Name[1,1,1-trifluoro-3-[2-[4-(4-hexylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate
PubChem CID22913229
Molecular FormulaC32H39F3N2O4
Molecular Weight572.67 g/mol
Exact Mass572.29
IUPAC Name[1,1,1-trifluoro-3-[2-[4-(4-hexylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate
SMILESCCCCCCc1ccc(-c2ccc(-c3ncc(OCC(OC(=O)C(C)OCCCC)C(F)(F)F)cn3)cc2)cc1
InChIInChI=1S/C32H39F3N2O4/c1-4-6-8-9-10-24-11-13-25(14-12-24)26-15-17-27(18-16-26)30-36-20-28(21-37-30)40-22-29(32(33,34)35)41-31(38)23(3)39-19-7-5-2/h11-18,20-21,23,29H,4-10,19,22H2,1-3H3
InChIKeyMRRYRHQFKQUCSO-UHFFFAOYSA-N
XLogP7.99
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.67
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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] 2-butoxypropanoate?
The IUPAC name of [1,1,1-trifluoro-3-[2-[4-(4-hexylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate (CID 22913229) is [1,1,1-trifluoro-3-[2-[4-(4-hexylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate.
What is the SMILES notation for [1,1,1-trifluoro-3-[2-[4-(4-hexylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate?
The canonical SMILES for [1,1,1-trifluoro-3-[2-[4-(4-hexylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate is CCCCCCc1ccc(-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-hexylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate?
The InChIKey is MRRYRHQFKQUCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N2O4/c1-4-6-8-9-10-24-11-13-25(14-12-24)26-15-17-27(18-16-26)30-36-20-28(21-37-30)40-22-29(32(33,34)35)41-31(38)23(3)39-19-7-5-2/h11-18,20-21,23,29H,4-10,19,22H2,1-3H3.
What are the key properties of [1,1,1-trifluoro-3-[2-[4-(4-hexylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate?
[1,1,1-trifluoro-3-[2-[4-(4-hexylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate has a molecular weight of 572.67 g/mol, XLogP of 7.99, 16 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-hexylphenyl)phenyl]pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate is sourced from PubChem (CID 22913229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).