(2S)-N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]-3-[[(E)-2-fluoroprop-1-enyl]-(methylideneamino)amino]-2-hydroxy-2-methylpropanamide

C16H15F4IN4O2 — CID 155350772

IUPAC(2S)-N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]-3-[[(E)-2-fluoroprop-1-enyl]-(methylideneamino)amino]-2-hydroxy-2-methylpropanamide
SMILESC=NN(/C=C(\C)F)C[C@](C)(O)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1I
InChIInChI=1S/C16H15F4IN4O2/c1-9(17)7-25(23-3)8-15(2,27)14(26)24-13-5-11(16(18,19)20)10(6-22)4-12(13)21/h4-5,7,27H,3,8H2,1-2H3,(H,24,26)/b9-7+/t15-/m0/s1
InChIKeyNWIWFCKTSKRCGS-HEWZJLJBSA-N
MW498.22 g/mol
LogP3.62
Rot. Bonds6

About (2S)-N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]-3-[[(E)-2-fluoroprop-1-enyl]-(methylideneamino)amino]-2-hydroxy-2-methylpropanamide

(2S)-N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]-3-[[(E)-2-fluoroprop-1-enyl]-(methylideneamino)amino]-2-hydroxy-2-methylpropanamide (PubChem CID 155350772) has the molecular formula C16H15F4IN4O2 and a molecular weight of 498.22 g/mol. Its IUPAC name is (2S)-N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]-3-[[(E)-2-fluoroprop-1-enyl]-(methylideneamino)amino]-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound Name(2S)-N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]-3-[[(E)-2-fluoroprop-1-enyl]-(methylideneamino)amino]-2-hydroxy-2-methylpropanamide
PubChem CID155350772
Molecular FormulaC16H15F4IN4O2
Molecular Weight498.22 g/mol
Exact Mass498.02
IUPAC Name(2S)-N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]-3-[[(E)-2-fluoroprop-1-enyl]-(methylideneamino)amino]-2-hydroxy-2-methylpropanamide
SMILESC=NN(/C=C(\C)F)C[C@](C)(O)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1I
InChIInChI=1S/C16H15F4IN4O2/c1-9(17)7-25(23-3)8-15(2,27)14(26)24-13-5-11(16(18,19)20)10(6-22)4-12(13)21/h4-5,7,27H,3,8H2,1-2H3,(H,24,26)/b9-7+/t15-/m0/s1
InChIKeyNWIWFCKTSKRCGS-HEWZJLJBSA-N
XLogP3.62
TPSA88.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.22
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-bromo-N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 137405499
(2R)-3-bromo-N-[4-cyano-2-methyl-5-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide;ethane
CID 155732291
N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]ethanesulfonamide
CID 171678543
N-[2,4-dicyano-5-(trifluoromethyl)phenyl]-2-methylprop-2-enamide
CID 16756279
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide
CID 130331138
4-(2-chloroacetyl)-5-iodo-2-(trifluoromethyl)benzonitrile
CID 171024904
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]sulfonyl-2-hydroxy-2-methylpropanamide
CID 146184279
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-prop-1-en-2-ylphenyl)sulfonylpropanamide
CID 174315383
4-cyano-2-iodo-5-(trifluoromethyl)benzenesulfonamide
CID 154727788
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-2-hydroxy-2-methylpropanamide
CID 71046957
N-[2-bromo-4-cyano-5-(trifluoromethyl)phenyl]-2-cyanoacetamide
CID 168520302
(2S)-3-(3-bromo-4-cyanopyrazol-1-yl)-N-[4-cyano-2-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 146315100

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]-3-[[(E)-2-fluoroprop-1-enyl]-(methylideneamino)amino]-2-hydroxy-2-methylpropanamide?
The IUPAC name of (2S)-N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]-3-[[(E)-2-fluoroprop-1-enyl]-(methylideneamino)amino]-2-hydroxy-2-methylpropanamide (CID 155350772) is (2S)-N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]-3-[[(E)-2-fluoroprop-1-enyl]-(methylideneamino)amino]-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for (2S)-N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]-3-[[(E)-2-fluoroprop-1-enyl]-(methylideneamino)amino]-2-hydroxy-2-methylpropanamide?
The canonical SMILES for (2S)-N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]-3-[[(E)-2-fluoroprop-1-enyl]-(methylideneamino)amino]-2-hydroxy-2-methylpropanamide is C=NN(/C=C(\C)F)C[C@](C)(O)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1I.
What is the InChIKey of (2S)-N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]-3-[[(E)-2-fluoroprop-1-enyl]-(methylideneamino)amino]-2-hydroxy-2-methylpropanamide?
The InChIKey is NWIWFCKTSKRCGS-HEWZJLJBSA-N. The full InChI is InChI=1S/C16H15F4IN4O2/c1-9(17)7-25(23-3)8-15(2,27)14(26)24-13-5-11(16(18,19)20)10(6-22)4-12(13)21/h4-5,7,27H,3,8H2,1-2H3,(H,24,26)/b9-7+/t15-/m0/s1.
What are the key properties of (2S)-N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]-3-[[(E)-2-fluoroprop-1-enyl]-(methylideneamino)amino]-2-hydroxy-2-methylpropanamide?
(2S)-N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]-3-[[(E)-2-fluoroprop-1-enyl]-(methylideneamino)amino]-2-hydroxy-2-methylpropanamide has a molecular weight of 498.22 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]-3-[[(E)-2-fluoroprop-1-enyl]-(methylideneamino)amino]-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 155350772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).