(1,1,1-trifluoro-3-propoxypropan-2-yl) 2-(4-hexylphenyl)pyrimidine-5-carboxylate

C23H29F3N2O3 — CID 22913293

IUPAC(1,1,1-trifluoro-3-propoxypropan-2-yl) 2-(4-hexylphenyl)pyrimidine-5-carboxylate
SMILESCCCCCCc1ccc(-c2ncc(C(=O)OC(COCCC)C(F)(F)F)cn2)cc1
InChIInChI=1S/C23H29F3N2O3/c1-3-5-6-7-8-17-9-11-18(12-10-17)21-27-14-19(15-28-21)22(29)31-20(23(24,25)26)16-30-13-4-2/h9-12,14-15,20H,3-8,13,16H2,1-2H3
InChIKeyCGSWYXUYTAPBBZ-UHFFFAOYSA-N
MW438.49 g/mol
LogP5.78
Rot. Bonds12

About (1,1,1-trifluoro-3-propoxypropan-2-yl) 2-(4-hexylphenyl)pyrimidine-5-carboxylate

(1,1,1-trifluoro-3-propoxypropan-2-yl) 2-(4-hexylphenyl)pyrimidine-5-carboxylate (PubChem CID 22913293) has the molecular formula C23H29F3N2O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is (1,1,1-trifluoro-3-propoxypropan-2-yl) 2-(4-hexylphenyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Name(1,1,1-trifluoro-3-propoxypropan-2-yl) 2-(4-hexylphenyl)pyrimidine-5-carboxylate
PubChem CID22913293
Molecular FormulaC23H29F3N2O3
Molecular Weight438.49 g/mol
Exact Mass438.21
IUPAC Name(1,1,1-trifluoro-3-propoxypropan-2-yl) 2-(4-hexylphenyl)pyrimidine-5-carboxylate
SMILESCCCCCCc1ccc(-c2ncc(C(=O)OC(COCCC)C(F)(F)F)cn2)cc1
InChIInChI=1S/C23H29F3N2O3/c1-3-5-6-7-8-17-9-11-18(12-10-17)21-27-14-19(15-28-21)22(29)31-20(23(24,25)26)16-30-13-4-2/h9-12,14-15,20H,3-8,13,16H2,1-2H3
InChIKeyCGSWYXUYTAPBBZ-UHFFFAOYSA-N
XLogP5.78
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.49
LogP ≤ 55.78
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-propoxypropan-2-yl) 2-(4-hexylphenyl)pyrimidine-5-carboxylate?
The IUPAC name of (1,1,1-trifluoro-3-propoxypropan-2-yl) 2-(4-hexylphenyl)pyrimidine-5-carboxylate (CID 22913293) is (1,1,1-trifluoro-3-propoxypropan-2-yl) 2-(4-hexylphenyl)pyrimidine-5-carboxylate.
What is the SMILES notation for (1,1,1-trifluoro-3-propoxypropan-2-yl) 2-(4-hexylphenyl)pyrimidine-5-carboxylate?
The canonical SMILES for (1,1,1-trifluoro-3-propoxypropan-2-yl) 2-(4-hexylphenyl)pyrimidine-5-carboxylate is CCCCCCc1ccc(-c2ncc(C(=O)OC(COCCC)C(F)(F)F)cn2)cc1.
What is the InChIKey of (1,1,1-trifluoro-3-propoxypropan-2-yl) 2-(4-hexylphenyl)pyrimidine-5-carboxylate?
The InChIKey is CGSWYXUYTAPBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N2O3/c1-3-5-6-7-8-17-9-11-18(12-10-17)21-27-14-19(15-28-21)22(29)31-20(23(24,25)26)16-30-13-4-2/h9-12,14-15,20H,3-8,13,16H2,1-2H3.
What are the key properties of (1,1,1-trifluoro-3-propoxypropan-2-yl) 2-(4-hexylphenyl)pyrimidine-5-carboxylate?
(1,1,1-trifluoro-3-propoxypropan-2-yl) 2-(4-hexylphenyl)pyrimidine-5-carboxylate has a molecular weight of 438.49 g/mol, XLogP of 5.78, 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-propoxypropan-2-yl) 2-(4-hexylphenyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 22913293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).