N-[2-cyano-1-(3-hydroxy-2-propylphenoxy)propan-2-yl]-4-(trifluoromethoxy)benzamide

C21H21F3N2O4 — CID 90459091

IUPACN-[2-cyano-1-(3-hydroxy-2-propylphenoxy)propan-2-yl]-4-(trifluoromethoxy)benzamide
SMILESCCCc1c(O)cccc1OCC(C)(C#N)NC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H21F3N2O4/c1-3-5-16-17(27)6-4-7-18(16)29-13-20(2,12-25)26-19(28)14-8-10-15(11-9-14)30-21(22,23)24/h4,6-11,27H,3,5,13H2,1-2H3,(H,26,28)
InChIKeyVHLVYJOXAMNNIE-UHFFFAOYSA-N
MW422.40 g/mol
LogP4.33
Rot. Bonds8

About N-[2-cyano-1-(3-hydroxy-2-propylphenoxy)propan-2-yl]-4-(trifluoromethoxy)benzamide

N-[2-cyano-1-(3-hydroxy-2-propylphenoxy)propan-2-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 90459091) has the molecular formula C21H21F3N2O4 and a molecular weight of 422.40 g/mol. Its IUPAC name is N-[2-cyano-1-(3-hydroxy-2-propylphenoxy)propan-2-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[2-cyano-1-(3-hydroxy-2-propylphenoxy)propan-2-yl]-4-(trifluoromethoxy)benzamide
PubChem CID90459091
Molecular FormulaC21H21F3N2O4
Molecular Weight422.40 g/mol
Exact Mass422.15
IUPAC NameN-[2-cyano-1-(3-hydroxy-2-propylphenoxy)propan-2-yl]-4-(trifluoromethoxy)benzamide
SMILESCCCc1c(O)cccc1OCC(C)(C#N)NC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H21F3N2O4/c1-3-5-16-17(27)6-4-7-18(16)29-13-20(2,12-25)26-19(28)14-8-10-15(11-9-14)30-21(22,23)24/h4,6-11,27H,3,5,13H2,1-2H3,(H,26,28)
InChIKeyVHLVYJOXAMNNIE-UHFFFAOYSA-N
XLogP4.33
TPSA91.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-cyano-1-(3-hydroxy-2-propylphenoxy)propan-2-yl]-4-(trifluoromethoxy)benzamide 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

N-[(2R)-2-cyano-1-(3-hydroxy-2-propylphenoxy)propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 124672749
N-[1-(2-chloro-5-fluorophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 24808425
N-[(2S)-2-cyano-1-[3-[(2S)-oxan-2-yl]oxy-2-prop-2-enylphenoxy]propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 124672732
N-[(2S)-2-cyano-1-[3-[(2R)-oxan-2-yl]oxy-2-prop-2-enylphenoxy]propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 124672730
N-[1-(2-bromo-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 11784618
N-[(2R)-1-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]-5-cyanophenoxy]-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 88879523
N-[2-cyano-1-[(1-hydroxy-7-phenyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 86304856
tert-butyl N-[[6-[2-cyano-2-[[4-(trifluoromethoxy)benzoyl]amino]propoxy]-1-hydroxy-3H-2,1-benzoxaborol-7-yl]methyl]carbamate
CID 123363005
N-[(2S)-2-cyano-1-[(1-hydroxy-7-nitro-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 124672602
N-(2-cyano-1-phenoxypropan-2-yl)-4-[4-(trifluoromethyl)benzoyl]benzamide
CID 10225960
N-[2-cyano-1-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 10161424
N-(2-cyano-1-methoxypropan-2-yl)-2-(trifluoromethoxy)benzamide
CID 75497344

Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-1-(3-hydroxy-2-propylphenoxy)propan-2-yl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[2-cyano-1-(3-hydroxy-2-propylphenoxy)propan-2-yl]-4-(trifluoromethoxy)benzamide (CID 90459091) is N-[2-cyano-1-(3-hydroxy-2-propylphenoxy)propan-2-yl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[2-cyano-1-(3-hydroxy-2-propylphenoxy)propan-2-yl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[2-cyano-1-(3-hydroxy-2-propylphenoxy)propan-2-yl]-4-(trifluoromethoxy)benzamide is CCCc1c(O)cccc1OCC(C)(C#N)NC(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[2-cyano-1-(3-hydroxy-2-propylphenoxy)propan-2-yl]-4-(trifluoromethoxy)benzamide?
The InChIKey is VHLVYJOXAMNNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O4/c1-3-5-16-17(27)6-4-7-18(16)29-13-20(2,12-25)26-19(28)14-8-10-15(11-9-14)30-21(22,23)24/h4,6-11,27H,3,5,13H2,1-2H3,(H,26,28).
What are the key properties of N-[2-cyano-1-(3-hydroxy-2-propylphenoxy)propan-2-yl]-4-(trifluoromethoxy)benzamide?
N-[2-cyano-1-(3-hydroxy-2-propylphenoxy)propan-2-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 422.40 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-1-(3-hydroxy-2-propylphenoxy)propan-2-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 90459091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).