N-[(2S)-1-(cyanomethylamino)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl]-4-(trifluoromethoxy)benzamide

C19H14F3I2N3O4 — CID 11671928

IUPACN-[(2S)-1-(cyanomethylamino)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl]-4-(trifluoromethoxy)benzamide
SMILESN#CCNC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H14F3I2N3O4/c20-19(21,22)31-12-3-1-11(2-4-12)17(29)27-15(18(30)26-6-5-25)9-10-7-13(23)16(28)14(24)8-10/h1-4,7-8,15,28H,6,9H2,(H,26,30)(H,27,29)/t15-/m0/s1
InChIKeyUOFWFTLFDFLEAK-HNNXBMFYSA-N
MW659.14 g/mol
LogP3.48
Rot. Bonds7

About N-[(2S)-1-(cyanomethylamino)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl]-4-(trifluoromethoxy)benzamide

N-[(2S)-1-(cyanomethylamino)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 11671928) has the molecular formula C19H14F3I2N3O4 and a molecular weight of 659.14 g/mol. Its IUPAC name is N-[(2S)-1-(cyanomethylamino)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyanomethylamino)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl]-4-(trifluoromethoxy)benzamide
PubChem CID11671928
Molecular FormulaC19H14F3I2N3O4
Molecular Weight659.14 g/mol
Exact Mass658.90
IUPAC NameN-[(2S)-1-(cyanomethylamino)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl]-4-(trifluoromethoxy)benzamide
SMILESN#CCNC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H14F3I2N3O4/c20-19(21,22)31-12-3-1-11(2-4-12)17(29)27-15(18(30)26-6-5-25)9-10-7-13(23)16(28)14(24)8-10/h1-4,7-8,15,28H,6,9H2,(H,26,30)(H,27,29)/t15-/m0/s1
InChIKeyUOFWFTLFDFLEAK-HNNXBMFYSA-N
XLogP3.48
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.14
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze N-[(2S)-1-(cyanomethylamino)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-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-[3-(cyanomethylamino)-2-(4-hydroxy-3,5-diiodophenyl)-3-oxopropyl]-4-(trifluoromethoxy)benzamide
CID 87967048
N-[(2S)-1-(cyanomethylamino)-3-(4-hydroxy-3-iodo-5-methylphenyl)-1-oxopropan-2-yl]-4-morpholin-4-ylbenzamide
CID 11671169
N-[1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
CID 87926791
(2S)-2-amino-N-(cyanomethyl)-3-(4-hydroxy-3,5-diiodophenyl)propanamide
CID 86602270
N-[1-(2-hydroxypropylamino)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-4-(3,3,3-trifluoropropoxy)benzamide
CID 76678070
(2S)-2-[[4-(4-fluorophenoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 71422155
ethyl 2-[[(2S)-3-[4-(trifluoromethoxy)phenyl]-2-[[4-(3,3,3-trifluoropropoxy)benzoyl]amino]propanoyl]amino]acetate
CID 87697183
2-[[4-(4-chlorophenoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 69018610
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxybenzamide
CID 18186637
(2S)-2-[[4-(trifluoromethoxy)benzoyl]amino]hexanoic acid
CID 120614931
N-(cyanomethyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide
CID 90863717
N-[(2S)-1-(cyanomethylamino)-1-oxo-3-[3-(1H-pyrazol-4-yl)phenyl]propan-2-yl]benzamide
CID 45269361

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cyanomethylamino)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[(2S)-1-(cyanomethylamino)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl]-4-(trifluoromethoxy)benzamide (CID 11671928) is N-[(2S)-1-(cyanomethylamino)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[(2S)-1-(cyanomethylamino)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[(2S)-1-(cyanomethylamino)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl]-4-(trifluoromethoxy)benzamide is N#CCNC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[(2S)-1-(cyanomethylamino)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl]-4-(trifluoromethoxy)benzamide?
The InChIKey is UOFWFTLFDFLEAK-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H14F3I2N3O4/c20-19(21,22)31-12-3-1-11(2-4-12)17(29)27-15(18(30)26-6-5-25)9-10-7-13(23)16(28)14(24)8-10/h1-4,7-8,15,28H,6,9H2,(H,26,30)(H,27,29)/t15-/m0/s1.
What are the key properties of N-[(2S)-1-(cyanomethylamino)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl]-4-(trifluoromethoxy)benzamide?
N-[(2S)-1-(cyanomethylamino)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 659.14 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(cyanomethylamino)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 11671928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).