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

C29H32F3N3O3 — CID 118429158

IUPACtert-butyl N-[(2S)-1-[4-(7-cyanoquinolin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate
SMILESCC(C)C[C@@](C)(COc1ccc(-c2ccnc3cc(C#N)ccc23)cc1C(F)(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H32F3N3O3/c1-18(2)15-28(6,35-26(36)38-27(3,4)5)17-37-25-10-8-20(14-23(25)29(30,31)32)21-11-12-34-24-13-19(16-33)7-9-22(21)24/h7-14,18H,15,17H2,1-6H3,(H,35,36)/t28-/m0/s1
InChIKeyKYPPABUFZUNHDQ-NDEPHWFRSA-N
MW527.59 g/mol
LogP7.50
Rot. Bonds7

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

tert-butyl N-[(2S)-1-[4-(7-cyanoquinolin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate (PubChem CID 118429158) has the molecular formula C29H32F3N3O3 and a molecular weight of 527.59 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-(7-cyanoquinolin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[4-(7-cyanoquinolin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate
PubChem CID118429158
Molecular FormulaC29H32F3N3O3
Molecular Weight527.59 g/mol
Exact Mass527.24
IUPAC Nametert-butyl N-[(2S)-1-[4-(7-cyanoquinolin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate
SMILESCC(C)C[C@@](C)(COc1ccc(-c2ccnc3cc(C#N)ccc23)cc1C(F)(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H32F3N3O3/c1-18(2)15-28(6,35-26(36)38-27(3,4)5)17-37-25-10-8-20(14-23(25)29(30,31)32)21-11-12-34-24-13-19(16-33)7-9-22(21)24/h7-14,18H,15,17H2,1-6H3,(H,35,36)/t28-/m0/s1
InChIKeyKYPPABUFZUNHDQ-NDEPHWFRSA-N
XLogP7.50
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.59
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S)-1-[4-(7-cyanoquinolin-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[4-(7-cyanoquinolin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[4-(7-cyanoquinolin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate (CID 118429158) is tert-butyl N-[(2S)-1-[4-(7-cyanoquinolin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[4-(7-cyanoquinolin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[4-(7-cyanoquinolin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate is CC(C)C[C@@](C)(COc1ccc(-c2ccnc3cc(C#N)ccc23)cc1C(F)(F)F)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[4-(7-cyanoquinolin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate?
The InChIKey is KYPPABUFZUNHDQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H32F3N3O3/c1-18(2)15-28(6,35-26(36)38-27(3,4)5)17-37-25-10-8-20(14-23(25)29(30,31)32)21-11-12-34-24-13-19(16-33)7-9-22(21)24/h7-14,18H,15,17H2,1-6H3,(H,35,36)/t28-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[4-(7-cyanoquinolin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[4-(7-cyanoquinolin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate has a molecular weight of 527.59 g/mol, XLogP of 7.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[4-(7-cyanoquinolin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate is sourced from PubChem (CID 118429158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).