ethane;(2S)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-4-pyridin-3-ylbutanamide

C22H28F3N3O2 — CID 90810434

IUPACethane;(2S)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-4-pyridin-3-ylbutanamide
SMILESCC.CC.[C-]#[N+]c1ccc(NC(=O)[C@@](C)(O)CCc2cccnc2)cc1C(F)(F)F
InChIInChI=1S/C18H16F3N3O2.2C2H6/c1-17(26,8-7-12-4-3-9-23-11-12)16(25)24-13-5-6-15(22-2)14(10-13)18(19,20)21;2*1-2/h3-6,9-11,26H,7-8H2,1H3,(H,24,25);2*1-2H3/t17-;;/m0../s1
InChIKeyQJJIFKWHAZOBHH-RMRYJAPISA-N
MW423.48 g/mol
LogP6.03
Rot. Bonds5

About ethane;(2S)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-4-pyridin-3-ylbutanamide

ethane;(2S)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-4-pyridin-3-ylbutanamide (PubChem CID 90810434) has the molecular formula C22H28F3N3O2 and a molecular weight of 423.48 g/mol. Its IUPAC name is ethane;(2S)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-4-pyridin-3-ylbutanamide.

Molecular Properties

Compound Nameethane;(2S)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-4-pyridin-3-ylbutanamide
PubChem CID90810434
Molecular FormulaC22H28F3N3O2
Molecular Weight423.48 g/mol
Exact Mass423.21
IUPAC Nameethane;(2S)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-4-pyridin-3-ylbutanamide
SMILESCC.CC.[C-]#[N+]c1ccc(NC(=O)[C@@](C)(O)CCc2cccnc2)cc1C(F)(F)F
InChIInChI=1S/C18H16F3N3O2.2C2H6/c1-17(26,8-7-12-4-3-9-23-11-12)16(25)24-13-5-6-15(22-2)14(10-13)18(19,20)21;2*1-2/h3-6,9-11,26H,7-8H2,1H3,(H,24,25);2*1-2H3/t17-;;/m0../s1
InChIKeyQJJIFKWHAZOBHH-RMRYJAPISA-N
XLogP6.03
TPSA66.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.48
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-bromo-2-hydroxy-2-methyl-N-[4-(113C)methylidyne(15N)azaniumyl-3-(trifluoromethyl)phenyl]propanamide
CID 59140696
(2R)-2-hydroxy-3-iodo-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 59903838
(2S)-3-(4-acetamidoanilino)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 58618825
(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-pyridin-4-ylbutanamide
CID 58860949
(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenylbutanamide
CID 59129789
[4-[(2R)-2-hydroxy-3-[4-isocyano-3-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl]sulfonylphenyl]-propyltin
CID 59903816
(2R)-3-bromo-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide;(2R)-3-bromo-2-hydroxy-2-methylpropanoic acid;bis((2R)-3-bromo-2-hydroxy-2-methylpropanoyl chloride);4-isocyano-3-(trifluoromethyl)aniline;methane
CID 157086431
4-(4-acetamidophenyl)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide
CID 10433296
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylethyl)urea
CID 3818400
fluoromethane;(2R)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-(4-isothiocyanatophenoxy)-2-methylpropanamide
CID 161329776
(2S)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-(4-isothiocyanatophenyl)sulfonyl-2-methylpropanamide
CID 58601425
(2R)-N-(2-bromo-4-pyridinyl)-2-hydroxy-2-methyl-4-phenylbutanamide
CID 129406934

Frequently Asked Questions

What is the IUPAC name of ethane;(2S)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-4-pyridin-3-ylbutanamide?
The IUPAC name of ethane;(2S)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-4-pyridin-3-ylbutanamide (CID 90810434) is ethane;(2S)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-4-pyridin-3-ylbutanamide.
What is the SMILES notation for ethane;(2S)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-4-pyridin-3-ylbutanamide?
The canonical SMILES for ethane;(2S)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-4-pyridin-3-ylbutanamide is CC.CC.[C-]#[N+]c1ccc(NC(=O)[C@@](C)(O)CCc2cccnc2)cc1C(F)(F)F.
What is the InChIKey of ethane;(2S)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-4-pyridin-3-ylbutanamide?
The InChIKey is QJJIFKWHAZOBHH-RMRYJAPISA-N. The full InChI is InChI=1S/C18H16F3N3O2.2C2H6/c1-17(26,8-7-12-4-3-9-23-11-12)16(25)24-13-5-6-15(22-2)14(10-13)18(19,20)21;2*1-2/h3-6,9-11,26H,7-8H2,1H3,(H,24,25);2*1-2H3/t17-;;/m0../s1.
What are the key properties of ethane;(2S)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-4-pyridin-3-ylbutanamide?
ethane;(2S)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-4-pyridin-3-ylbutanamide has a molecular weight of 423.48 g/mol, XLogP of 6.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2S)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-4-pyridin-3-ylbutanamide is sourced from PubChem (CID 90810434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).