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

C20H24F3N3O3 — CID 151896827

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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Related Compounds

[(2S)-1-[2-fluoro-4-(2-methylpyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate
CID 175073474
(2S)-2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-amine
CID 137350676
[(2S)-1-[4-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate
CID 175150510
tert-butyl N-[2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate
CID 146320176
[(2S)-2,4-dimethyl-1-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl] carbamate
CID 175073100
[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamic acid
CID 135282057
[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl] carbamate
CID 175068700
[(2S)-1-[4-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate
CID 175158828
[1-[2-cyano-4-(2-formylpyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate
CID 150767648
[(2S)-2,4-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl] carbamate
CID 150029218
tert-butyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]oxycarbonyl-N-methylcarbamate
CID 175067364
(2S)-1-[4-(2,6-dimethylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine
CID 135390135

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).