N-(2-cyano-1-phenoxypropan-2-yl)-4-[4-(trifluoromethyl)benzoyl]benzamide

C25H19F3N2O3 — CID 10225960

IUPACN-(2-cyano-1-phenoxypropan-2-yl)-4-[4-(trifluoromethyl)benzoyl]benzamide
SMILESCC(C#N)(COc1ccccc1)NC(=O)c1ccc(C(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H19F3N2O3/c1-24(15-29,16-33-21-5-3-2-4-6-21)30-23(32)19-9-7-17(8-10-19)22(31)18-11-13-20(14-12-18)25(26,27)28/h2-14H,16H2,1H3,(H,30,32)
InChIKeyGKGKLZBLWBXOHW-UHFFFAOYSA-N
MW452.43 g/mol
LogP5.03
Rot. Bonds7

About N-(2-cyano-1-phenoxypropan-2-yl)-4-[4-(trifluoromethyl)benzoyl]benzamide

N-(2-cyano-1-phenoxypropan-2-yl)-4-[4-(trifluoromethyl)benzoyl]benzamide (PubChem CID 10225960) has the molecular formula C25H19F3N2O3 and a molecular weight of 452.43 g/mol. Its IUPAC name is N-(2-cyano-1-phenoxypropan-2-yl)-4-[4-(trifluoromethyl)benzoyl]benzamide.

Molecular Properties

Compound NameN-(2-cyano-1-phenoxypropan-2-yl)-4-[4-(trifluoromethyl)benzoyl]benzamide
PubChem CID10225960
Molecular FormulaC25H19F3N2O3
Molecular Weight452.43 g/mol
Exact Mass452.13
IUPAC NameN-(2-cyano-1-phenoxypropan-2-yl)-4-[4-(trifluoromethyl)benzoyl]benzamide
SMILESCC(C#N)(COc1ccccc1)NC(=O)c1ccc(C(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H19F3N2O3/c1-24(15-29,16-33-21-5-3-2-4-6-21)30-23(32)19-9-7-17(8-10-19)22(31)18-11-13-20(14-12-18)25(26,27)28/h2-14H,16H2,1H3,(H,30,32)
InChIKeyGKGKLZBLWBXOHW-UHFFFAOYSA-N
XLogP5.03
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.43
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-cyano-1-[4-(trifluoromethyl)phenoxy]propan-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 91283342
N-[1-(2-chloro-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzamide
CID 11338760
N-[2-cyano-1-(5-cyano-2-phenoxyphenoxy)propan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide
CID 71549849
N-[(2S)-2-cyano-1-[4-cyano-2-(trifluoromethyl)phenoxy]propan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide
CID 25004168
N-(2-phenylpropan-2-yl)-4-(trifluoromethyl)benzamide
CID 113091749
2-methyl-2-[[4-(2,2,2-trifluoroethoxy)benzoyl]amino]propanoic acid
CID 119187579
N-[1-(2-bromo-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 11784618
N-[2-cyano-1-(3-hydroxy-2-propylphenoxy)propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 90459091
N-[(2R)-2-cyano-1-(3-hydroxy-2-propylphenoxy)propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 124672749
N-[2-cyano-1-[5-cyano-2-(trifluoromethyl)phenoxy]propan-2-yl]-4-(trifluoromethylsulfanyl)benzamide
CID 11454275
CID 161391832
CID 161391832
N-[1-(2-chloro-5-fluorophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 24808425

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-1-phenoxypropan-2-yl)-4-[4-(trifluoromethyl)benzoyl]benzamide?
The IUPAC name of N-(2-cyano-1-phenoxypropan-2-yl)-4-[4-(trifluoromethyl)benzoyl]benzamide (CID 10225960) is N-(2-cyano-1-phenoxypropan-2-yl)-4-[4-(trifluoromethyl)benzoyl]benzamide.
What is the SMILES notation for N-(2-cyano-1-phenoxypropan-2-yl)-4-[4-(trifluoromethyl)benzoyl]benzamide?
The canonical SMILES for N-(2-cyano-1-phenoxypropan-2-yl)-4-[4-(trifluoromethyl)benzoyl]benzamide is CC(C#N)(COc1ccccc1)NC(=O)c1ccc(C(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N-(2-cyano-1-phenoxypropan-2-yl)-4-[4-(trifluoromethyl)benzoyl]benzamide?
The InChIKey is GKGKLZBLWBXOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N2O3/c1-24(15-29,16-33-21-5-3-2-4-6-21)30-23(32)19-9-7-17(8-10-19)22(31)18-11-13-20(14-12-18)25(26,27)28/h2-14H,16H2,1H3,(H,30,32).
What are the key properties of N-(2-cyano-1-phenoxypropan-2-yl)-4-[4-(trifluoromethyl)benzoyl]benzamide?
N-(2-cyano-1-phenoxypropan-2-yl)-4-[4-(trifluoromethyl)benzoyl]benzamide has a molecular weight of 452.43 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-1-phenoxypropan-2-yl)-4-[4-(trifluoromethyl)benzoyl]benzamide is sourced from PubChem (CID 10225960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).