azetidin-3-yl N-[1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylcarbamate

C24H28F3N3O2 — CID 170331571

IUPACazetidin-3-yl N-[1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylcarbamate
SMILESCN(C(=O)OC1CNC1)C(c1ccc(NC2Cc3ccccc3C2(C)C)cc1)C(F)(F)F
InChIInChI=1S/C24H28F3N3O2/c1-23(2)19-7-5-4-6-16(19)12-20(23)29-17-10-8-15(9-11-17)21(24(25,26)27)30(3)22(31)32-18-13-28-14-18/h4-11,18,20-21,28-29H,12-14H2,1-3H3
InChIKeyXXSXUPAPGFHBKS-UHFFFAOYSA-N
MW447.50 g/mol
LogP4.64
Rot. Bonds5

About azetidin-3-yl N-[1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylcarbamate

azetidin-3-yl N-[1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylcarbamate (PubChem CID 170331571) has the molecular formula C24H28F3N3O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is azetidin-3-yl N-[1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylcarbamate.

Molecular Properties

Compound Nameazetidin-3-yl N-[1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylcarbamate
PubChem CID170331571
Molecular FormulaC24H28F3N3O2
Molecular Weight447.50 g/mol
Exact Mass447.21
IUPAC Nameazetidin-3-yl N-[1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylcarbamate
SMILESCN(C(=O)OC1CNC1)C(c1ccc(NC2Cc3ccccc3C2(C)C)cc1)C(F)(F)F
InChIInChI=1S/C24H28F3N3O2/c1-23(2)19-7-5-4-6-16(19)12-20(23)29-17-10-8-15(9-11-17)21(24(25,26)27)30(3)22(31)32-18-13-28-14-18/h4-11,18,20-21,28-29H,12-14H2,1-3H3
InChIKeyXXSXUPAPGFHBKS-UHFFFAOYSA-N
XLogP4.64
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of azetidin-3-yl N-[1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylcarbamate?
The IUPAC name of azetidin-3-yl N-[1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylcarbamate (CID 170331571) is azetidin-3-yl N-[1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylcarbamate.
What is the SMILES notation for azetidin-3-yl N-[1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylcarbamate?
The canonical SMILES for azetidin-3-yl N-[1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylcarbamate is CN(C(=O)OC1CNC1)C(c1ccc(NC2Cc3ccccc3C2(C)C)cc1)C(F)(F)F.
What is the InChIKey of azetidin-3-yl N-[1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylcarbamate?
The InChIKey is XXSXUPAPGFHBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O2/c1-23(2)19-7-5-4-6-16(19)12-20(23)29-17-10-8-15(9-11-17)21(24(25,26)27)30(3)22(31)32-18-13-28-14-18/h4-11,18,20-21,28-29H,12-14H2,1-3H3.
What are the key properties of azetidin-3-yl N-[1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylcarbamate?
azetidin-3-yl N-[1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylcarbamate has a molecular weight of 447.50 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-3-yl N-[1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylcarbamate is sourced from PubChem (CID 170331571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).