propan-2-yl 2-[1-[2-ethyl-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate

C22H26F3N3O4 — CID 154659521

IUPACpropan-2-yl 2-[1-[2-ethyl-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate
SMILESCCc1cc(C(F)(F)F)ccc1C(C)NC(=O)OC(Cc1ncccn1)C(=O)OC(C)C
InChIInChI=1S/C22H26F3N3O4/c1-5-15-11-16(22(23,24)25)7-8-17(15)14(4)28-21(30)32-18(20(29)31-13(2)3)12-19-26-9-6-10-27-19/h6-11,13-14,18H,5,12H2,1-4H3,(H,28,30)
InChIKeyPAGWYTDDBRLYRI-UHFFFAOYSA-N
MW453.46 g/mol
LogP4.41
Rot. Bonds8

About propan-2-yl 2-[1-[2-ethyl-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate

propan-2-yl 2-[1-[2-ethyl-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate (PubChem CID 154659521) has the molecular formula C22H26F3N3O4 and a molecular weight of 453.46 g/mol. Its IUPAC name is propan-2-yl 2-[1-[2-ethyl-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[1-[2-ethyl-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate
PubChem CID154659521
Molecular FormulaC22H26F3N3O4
Molecular Weight453.46 g/mol
Exact Mass453.19
IUPAC Namepropan-2-yl 2-[1-[2-ethyl-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate
SMILESCCc1cc(C(F)(F)F)ccc1C(C)NC(=O)OC(Cc1ncccn1)C(=O)OC(C)C
InChIInChI=1S/C22H26F3N3O4/c1-5-15-11-16(22(23,24)25)7-8-17(15)14(4)28-21(30)32-18(20(29)31-13(2)3)12-19-26-9-6-10-27-19/h6-11,13-14,18H,5,12H2,1-4H3,(H,28,30)
InChIKeyPAGWYTDDBRLYRI-UHFFFAOYSA-N
XLogP4.41
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[1-[2-ethyl-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate?
The IUPAC name of propan-2-yl 2-[1-[2-ethyl-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate (CID 154659521) is propan-2-yl 2-[1-[2-ethyl-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate.
What is the SMILES notation for propan-2-yl 2-[1-[2-ethyl-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate?
The canonical SMILES for propan-2-yl 2-[1-[2-ethyl-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate is CCc1cc(C(F)(F)F)ccc1C(C)NC(=O)OC(Cc1ncccn1)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[1-[2-ethyl-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate?
The InChIKey is PAGWYTDDBRLYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O4/c1-5-15-11-16(22(23,24)25)7-8-17(15)14(4)28-21(30)32-18(20(29)31-13(2)3)12-19-26-9-6-10-27-19/h6-11,13-14,18H,5,12H2,1-4H3,(H,28,30).
What are the key properties of propan-2-yl 2-[1-[2-ethyl-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate?
propan-2-yl 2-[1-[2-ethyl-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate has a molecular weight of 453.46 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[1-[2-ethyl-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate is sourced from PubChem (CID 154659521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).