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[2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl] carbamate

C20H24F3N3O3 — CID 151896827

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl] carbamate
SMILESCc1nccc(-c2ccc(OCC(C)(CC(C)C)OC(N)=O)c(C(F)(F)F)c2)n1
InChIInChI=1S/C20H24F3N3O3/c1-12(2)10-19(4,29-18(24)27)11-28-17-6-5-14(9-15(17)20(21,22)23)16-7-8-25-13(3)26-16/h5-9,12H,10-11H2,1-4H3,(H2,24,27)
InChIKeySRXHMNXAXBTDIZ-UHFFFAOYSA-N
MW411.42 g/mol
LogP4.75
Rot. Bonds7

About [2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl] carbamate

[2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl] carbamate (PubChem CID 151896827) has the molecular formula C20H24F3N3O3 and a molecular weight of 411.42 g/mol. Its IUPAC name is [2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl] carbamate.

Molecular Properties

Compound Name[2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl] carbamate
PubChem CID151896827
Molecular FormulaC20H24F3N3O3
Molecular Weight411.42 g/mol
Exact Mass411.18
IUPAC Name[2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl] carbamate
SMILESCc1nccc(-c2ccc(OCC(C)(CC(C)C)OC(N)=O)c(C(F)(F)F)c2)n1
InChIInChI=1S/C20H24F3N3O3/c1-12(2)10-19(4,29-18(24)27)11-28-17-6-5-14(9-15(17)20(21,22)23)16-7-8-25-13(3)26-16/h5-9,12H,10-11H2,1-4H3,(H2,24,27)
InChIKeySRXHMNXAXBTDIZ-UHFFFAOYSA-N
XLogP4.75
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl] carbamate?
The IUPAC name of [2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl] carbamate (CID 151896827) is [2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl] carbamate.
What is the SMILES notation for [2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl] carbamate?
The canonical SMILES for [2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl] carbamate is Cc1nccc(-c2ccc(OCC(C)(CC(C)C)OC(N)=O)c(C(F)(F)F)c2)n1.
What is the InChIKey of [2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl] carbamate?
The InChIKey is SRXHMNXAXBTDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O3/c1-12(2)10-19(4,29-18(24)27)11-28-17-6-5-14(9-15(17)20(21,22)23)16-7-8-25-13(3)26-16/h5-9,12H,10-11H2,1-4H3,(H2,24,27).
What are the key properties of [2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl] carbamate?
[2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl] carbamate has a molecular weight of 411.42 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl] carbamate is sourced from PubChem (CID 151896827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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