N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-2-phenylacetamide

C22H27ClF3N3O — CID 4833217

IUPACN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-2-phenylacetamide
SMILESCN(C)CC(C)(C)CNC(C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1
InChIInChI=1S/C22H27ClF3N3O/c1-21(2,14-29(3)4)13-27-19(15-8-6-5-7-9-15)20(30)28-18-11-10-16(23)12-17(18)22(24,25)26/h5-12,19,27H,13-14H2,1-4H3,(H,28,30)
InChIKeyXMOHMCJLCJJPRG-UHFFFAOYSA-N
MW441.93 g/mol
LogP5.22
Rot. Bonds8

About N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-2-phenylacetamide

N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-2-phenylacetamide (PubChem CID 4833217) has the molecular formula C22H27ClF3N3O and a molecular weight of 441.93 g/mol. Its IUPAC name is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-2-phenylacetamide.

Molecular Properties

Compound NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-2-phenylacetamide
PubChem CID4833217
Molecular FormulaC22H27ClF3N3O
Molecular Weight441.93 g/mol
Exact Mass441.18
IUPAC NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-2-phenylacetamide
SMILESCN(C)CC(C)(C)CNC(C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1
InChIInChI=1S/C22H27ClF3N3O/c1-21(2,14-29(3)4)13-27-19(15-8-6-5-7-9-15)20(30)28-18-11-10-16(23)12-17(18)22(24,25)26/h5-12,19,27H,13-14H2,1-4H3,(H,28,30)
InChIKeyXMOHMCJLCJJPRG-UHFFFAOYSA-N
XLogP5.22
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.93
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-2-phenylacetamide?
The IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-2-phenylacetamide (CID 4833217) is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-2-phenylacetamide.
What is the SMILES notation for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-2-phenylacetamide?
The canonical SMILES for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-2-phenylacetamide is CN(C)CC(C)(C)CNC(C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1.
What is the InChIKey of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-2-phenylacetamide?
The InChIKey is XMOHMCJLCJJPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClF3N3O/c1-21(2,14-29(3)4)13-27-19(15-8-6-5-7-9-15)20(30)28-18-11-10-16(23)12-17(18)22(24,25)26/h5-12,19,27H,13-14H2,1-4H3,(H,28,30).
What are the key properties of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-2-phenylacetamide?
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-2-phenylacetamide has a molecular weight of 441.93 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-2-phenylacetamide is sourced from PubChem (CID 4833217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).