[2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl] 2-(2-tert-butylpyrimidin-5-yl)-3,3-dimethylbutanoate

C27H30F3N3O3 — CID 14718875

IUPAC[2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl] 2-(2-tert-butylpyrimidin-5-yl)-3,3-dimethylbutanoate
SMILESCC(C)(C)c1ncc(C(C(=O)OC(c2cccc(Oc3ccccc3)n2)C(F)(F)F)C(C)(C)C)cn1
InChIInChI=1S/C27H30F3N3O3/c1-25(2,3)21(17-15-31-24(32-16-17)26(4,5)6)23(34)36-22(27(28,29)30)19-13-10-14-20(33-19)35-18-11-8-7-9-12-18/h7-16,21-22H,1-6H3
InChIKeyOVDPNDXUCOMLQN-UHFFFAOYSA-N
MW501.55 g/mol
LogP6.94
Rot. Bonds6

About [2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl] 2-(2-tert-butylpyrimidin-5-yl)-3,3-dimethylbutanoate

[2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl] 2-(2-tert-butylpyrimidin-5-yl)-3,3-dimethylbutanoate (PubChem CID 14718875) has the molecular formula C27H30F3N3O3 and a molecular weight of 501.55 g/mol. Its IUPAC name is [2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl] 2-(2-tert-butylpyrimidin-5-yl)-3,3-dimethylbutanoate.

Molecular Properties

Compound Name[2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl] 2-(2-tert-butylpyrimidin-5-yl)-3,3-dimethylbutanoate
PubChem CID14718875
Molecular FormulaC27H30F3N3O3
Molecular Weight501.55 g/mol
Exact Mass501.22
IUPAC Name[2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl] 2-(2-tert-butylpyrimidin-5-yl)-3,3-dimethylbutanoate
SMILESCC(C)(C)c1ncc(C(C(=O)OC(c2cccc(Oc3ccccc3)n2)C(F)(F)F)C(C)(C)C)cn1
InChIInChI=1S/C27H30F3N3O3/c1-25(2,3)21(17-15-31-24(32-16-17)26(4,5)6)23(34)36-22(27(28,29)30)19-13-10-14-20(33-19)35-18-11-8-7-9-12-18/h7-16,21-22H,1-6H3
InChIKeyOVDPNDXUCOMLQN-UHFFFAOYSA-N
XLogP6.94
TPSA74.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.55
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl] 2-(2-tert-butylpyrimidin-5-yl)-3,3-dimethylbutanoate?
The IUPAC name of [2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl] 2-(2-tert-butylpyrimidin-5-yl)-3,3-dimethylbutanoate (CID 14718875) is [2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl] 2-(2-tert-butylpyrimidin-5-yl)-3,3-dimethylbutanoate.
What is the SMILES notation for [2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl] 2-(2-tert-butylpyrimidin-5-yl)-3,3-dimethylbutanoate?
The canonical SMILES for [2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl] 2-(2-tert-butylpyrimidin-5-yl)-3,3-dimethylbutanoate is CC(C)(C)c1ncc(C(C(=O)OC(c2cccc(Oc3ccccc3)n2)C(F)(F)F)C(C)(C)C)cn1.
What is the InChIKey of [2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl] 2-(2-tert-butylpyrimidin-5-yl)-3,3-dimethylbutanoate?
The InChIKey is OVDPNDXUCOMLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3O3/c1-25(2,3)21(17-15-31-24(32-16-17)26(4,5)6)23(34)36-22(27(28,29)30)19-13-10-14-20(33-19)35-18-11-8-7-9-12-18/h7-16,21-22H,1-6H3.
What are the key properties of [2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl] 2-(2-tert-butylpyrimidin-5-yl)-3,3-dimethylbutanoate?
[2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl] 2-(2-tert-butylpyrimidin-5-yl)-3,3-dimethylbutanoate has a molecular weight of 501.55 g/mol, XLogP of 6.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl] 2-(2-tert-butylpyrimidin-5-yl)-3,3-dimethylbutanoate is sourced from PubChem (CID 14718875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).