tert-butyl N-[1-[4-(6,7-difluoroquinazolin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate

C27H30F5N3O3 — CID 135284793

IUPACtert-butyl N-[1-[4-(6,7-difluoroquinazolin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate
SMILESCC(C)CC(C)(COc1ccc(-c2ncnc3cc(F)c(F)cc23)cc1C(F)(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H30F5N3O3/c1-15(2)12-26(6,35-24(36)38-25(3,4)5)13-37-22-8-7-16(9-18(22)27(30,31)32)23-17-10-19(28)20(29)11-21(17)33-14-34-23/h7-11,14-15H,12-13H2,1-6H3,(H,35,36)
InChIKeyOMOBFJNAKUAETG-UHFFFAOYSA-N
MW539.55 g/mol
LogP7.30
Rot. Bonds7

About tert-butyl N-[1-[4-(6,7-difluoroquinazolin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate

tert-butyl N-[1-[4-(6,7-difluoroquinazolin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate (PubChem CID 135284793) has the molecular formula C27H30F5N3O3 and a molecular weight of 539.55 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(6,7-difluoroquinazolin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(6,7-difluoroquinazolin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate
PubChem CID135284793
Molecular FormulaC27H30F5N3O3
Molecular Weight539.55 g/mol
Exact Mass539.22
IUPAC Nametert-butyl N-[1-[4-(6,7-difluoroquinazolin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate
SMILESCC(C)CC(C)(COc1ccc(-c2ncnc3cc(F)c(F)cc23)cc1C(F)(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H30F5N3O3/c1-15(2)12-26(6,35-24(36)38-25(3,4)5)13-37-22-8-7-16(9-18(22)27(30,31)32)23-17-10-19(28)20(29)11-21(17)33-14-34-23/h7-11,14-15H,12-13H2,1-6H3,(H,35,36)
InChIKeyOMOBFJNAKUAETG-UHFFFAOYSA-N
XLogP7.30
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.55
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-[4-(6,7-difluoroquinazolin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[4-(6,7-difluoroquinazolin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135284490
tert-butyl N-[2,4-dimethyl-1-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate
CID 137472123
tert-butyl N-[(2S)-2,4-dimethyl-1-[4-(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate
CID 140958442
tert-butyl N-[2,4-dimethyl-1-[4-(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate
CID 137472106
[(4S)-5-[4-(6,7-difluoroquinazolin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135284492
tert-butyl N-[(2S)-1-[4-(2,3-diamino-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate
CID 140958423
tert-butyl N-[2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate
CID 146320176
tert-butyl N-[(2S)-2,4-dimethyl-1-[4-pyrazolo[1,5-a]pyrimidin-3-yl-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate
CID 137472134
tert-butyl N-[(2S)-2,4-dimethyl-1-[4-[2-(methylcarbamoyloxy)pyrimidin-4-yl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate
CID 175069644
tert-butyl N-[(2S)-1-[4-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate
CID 137472266
tert-butyl N-[1-[2-fluoro-4-(1H-pyrrolo[3,2-b]pyridin-7-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate
CID 137472201
tert-butyl N-[1-[4-(6-acetamidopyrimidin-4-yl)-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamate
CID 135390663

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(6,7-difluoroquinazolin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(6,7-difluoroquinazolin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate (CID 135284793) is tert-butyl N-[1-[4-(6,7-difluoroquinazolin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(6,7-difluoroquinazolin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(6,7-difluoroquinazolin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate is CC(C)CC(C)(COc1ccc(-c2ncnc3cc(F)c(F)cc23)cc1C(F)(F)F)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[4-(6,7-difluoroquinazolin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate?
The InChIKey is OMOBFJNAKUAETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F5N3O3/c1-15(2)12-26(6,35-24(36)38-25(3,4)5)13-37-22-8-7-16(9-18(22)27(30,31)32)23-17-10-19(28)20(29)11-21(17)33-14-34-23/h7-11,14-15H,12-13H2,1-6H3,(H,35,36).
What are the key properties of tert-butyl N-[1-[4-(6,7-difluoroquinazolin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate?
tert-butyl N-[1-[4-(6,7-difluoroquinazolin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate has a molecular weight of 539.55 g/mol, XLogP of 7.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(6,7-difluoroquinazolin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate is sourced from PubChem (CID 135284793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).