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

C24H32F3N3O3 — CID 146320176

IUPACtert-butyl N-[2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate
SMILESCc1nccc(-c2ccc(OCC(C)(CC(C)C)NC(=O)OC(C)(C)C)c(C(F)(F)F)c2)n1
InChIInChI=1S/C24H32F3N3O3/c1-15(2)13-23(7,30-21(31)33-22(4,5)6)14-32-20-9-8-17(12-18(20)24(25,26)27)19-10-11-28-16(3)29-19/h8-12,15H,13-14H2,1-7H3,(H,30,31)
InChIKeyNUQKSHNJZFWRGH-UHFFFAOYSA-N
MW467.53 g/mol
LogP6.18
Rot. Bonds7

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

tert-butyl N-[2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate (PubChem CID 146320176) has the molecular formula C24H32F3N3O3 and a molecular weight of 467.53 g/mol. Its IUPAC name is tert-butyl N-[2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate
PubChem CID146320176
Molecular FormulaC24H32F3N3O3
Molecular Weight467.53 g/mol
Exact Mass467.24
IUPAC Nametert-butyl N-[2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate
SMILESCc1nccc(-c2ccc(OCC(C)(CC(C)C)NC(=O)OC(C)(C)C)c(C(F)(F)F)c2)n1
InChIInChI=1S/C24H32F3N3O3/c1-15(2)13-23(7,30-21(31)33-22(4,5)6)14-32-20-9-8-17(12-18(20)24(25,26)27)19-10-11-28-16(3)29-19/h8-12,15H,13-14H2,1-7H3,(H,30,31)
InChIKeyNUQKSHNJZFWRGH-UHFFFAOYSA-N
XLogP6.18
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.53
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate (CID 146320176) is tert-butyl N-[2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate is Cc1nccc(-c2ccc(OCC(C)(CC(C)C)NC(=O)OC(C)(C)C)c(C(F)(F)F)c2)n1.
What is the InChIKey of tert-butyl N-[2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate?
The InChIKey is NUQKSHNJZFWRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N3O3/c1-15(2)13-23(7,30-21(31)33-22(4,5)6)14-32-20-9-8-17(12-18(20)24(25,26)27)19-10-11-28-16(3)29-19/h8-12,15H,13-14H2,1-7H3,(H,30,31).
What are the key properties of tert-butyl N-[2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate?
tert-butyl N-[2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate has a molecular weight of 467.53 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate is sourced from PubChem (CID 146320176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).