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

C25H33F3N4O5 — CID 175069644

IUPACtert-butyl N-[(2S)-2,4-dimethyl-1-[4-[2-(methylcarbamoyloxy)pyrimidin-4-yl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate
SMILESCNC(=O)Oc1nccc(-c2ccc(OC[C@](C)(CC(C)C)NC(=O)OC(C)(C)C)c(C(F)(F)F)c2)n1
InChIInChI=1S/C25H33F3N4O5/c1-15(2)13-24(6,32-22(34)37-23(3,4)5)14-35-19-9-8-16(12-17(19)25(26,27)28)18-10-11-30-20(31-18)36-21(33)29-7/h8-12,15H,13-14H2,1-7H3,(H,29,33)(H,32,34)/t24-/m0/s1
InChIKeyNHMDPGQBCAACDK-DEOSSOPVSA-N
MW526.56 g/mol
LogP5.59
Rot. Bonds8

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

tert-butyl N-[(2S)-2,4-dimethyl-1-[4-[2-(methylcarbamoyloxy)pyrimidin-4-yl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate (PubChem CID 175069644) has the molecular formula C25H33F3N4O5 and a molecular weight of 526.56 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2,4-dimethyl-1-[4-[2-(methylcarbamoyloxy)pyrimidin-4-yl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2,4-dimethyl-1-[4-[2-(methylcarbamoyloxy)pyrimidin-4-yl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate
PubChem CID175069644
Molecular FormulaC25H33F3N4O5
Molecular Weight526.56 g/mol
Exact Mass526.24
IUPAC Nametert-butyl N-[(2S)-2,4-dimethyl-1-[4-[2-(methylcarbamoyloxy)pyrimidin-4-yl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate
SMILESCNC(=O)Oc1nccc(-c2ccc(OC[C@](C)(CC(C)C)NC(=O)OC(C)(C)C)c(C(F)(F)F)c2)n1
InChIInChI=1S/C25H33F3N4O5/c1-15(2)13-24(6,32-22(34)37-23(3,4)5)14-35-19-9-8-16(12-17(19)25(26,27)28)18-10-11-30-20(31-18)36-21(33)29-7/h8-12,15H,13-14H2,1-7H3,(H,29,33)(H,32,34)/t24-/m0/s1
InChIKeyNHMDPGQBCAACDK-DEOSSOPVSA-N
XLogP5.59
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.56
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2S)-2,4-dimethyl-1-[4-[2-(methylcarbamoyloxy)pyrimidin-4-yl]-2-(trifluoromethyl)phenoxy]pentan-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

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)-1-[4-(2,3-diamino-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate
CID 140958423
[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl] carbamate
CID 175068700
tert-butyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]oxycarbonyl-N-methylcarbamate
CID 175067364
[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-methylphenyl]pyrimidin-2-yl] N-methylcarbamate
CID 175068485
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
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)-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-[4-(6,7-difluoroquinazolin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate
CID 135284793
tert-butyl N-[1-[2-cyano-4-[2-(difluoromethyl)pyrimidin-4-yl]phenoxy]-2,4-dimethylpentan-2-yl]carbamate
CID 146320155
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2,4-dimethyl-1-[4-[2-(methylcarbamoyloxy)pyrimidin-4-yl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2,4-dimethyl-1-[4-[2-(methylcarbamoyloxy)pyrimidin-4-yl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate (CID 175069644) is tert-butyl N-[(2S)-2,4-dimethyl-1-[4-[2-(methylcarbamoyloxy)pyrimidin-4-yl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2,4-dimethyl-1-[4-[2-(methylcarbamoyloxy)pyrimidin-4-yl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2,4-dimethyl-1-[4-[2-(methylcarbamoyloxy)pyrimidin-4-yl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate is CNC(=O)Oc1nccc(-c2ccc(OC[C@](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-[(2S)-2,4-dimethyl-1-[4-[2-(methylcarbamoyloxy)pyrimidin-4-yl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate?
The InChIKey is NHMDPGQBCAACDK-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H33F3N4O5/c1-15(2)13-24(6,32-22(34)37-23(3,4)5)14-35-19-9-8-16(12-17(19)25(26,27)28)18-10-11-30-20(31-18)36-21(33)29-7/h8-12,15H,13-14H2,1-7H3,(H,29,33)(H,32,34)/t24-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2,4-dimethyl-1-[4-[2-(methylcarbamoyloxy)pyrimidin-4-yl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate?
tert-butyl N-[(2S)-2,4-dimethyl-1-[4-[2-(methylcarbamoyloxy)pyrimidin-4-yl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate has a molecular weight of 526.56 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2,4-dimethyl-1-[4-[2-(methylcarbamoyloxy)pyrimidin-4-yl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate is sourced from PubChem (CID 175069644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).