(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(6-nitroindol-1-yl)propanamide

C20H15F3N4O4 — CID 122640167

IUPAC(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(6-nitroindol-1-yl)propanamide
SMILESC[C@](O)(Cn1ccc2ccc([N+](=O)[O-])cc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C20H15F3N4O4/c1-19(29,11-26-7-6-12-3-5-15(27(30)31)9-17(12)26)18(28)25-14-4-2-13(10-24)16(8-14)20(21,22)23/h2-9,29H,11H2,1H3,(H,25,28)/t19-/m0/s1
InChIKeyUREUFLLGLJADCO-IBGZPJMESA-N
MW432.36 g/mol
LogP3.83
Rot. Bonds5

About (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(6-nitroindol-1-yl)propanamide

(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(6-nitroindol-1-yl)propanamide (PubChem CID 122640167) has the molecular formula C20H15F3N4O4 and a molecular weight of 432.36 g/mol. Its IUPAC name is (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(6-nitroindol-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(6-nitroindol-1-yl)propanamide
PubChem CID122640167
Molecular FormulaC20H15F3N4O4
Molecular Weight432.36 g/mol
Exact Mass432.10
IUPAC Name(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(6-nitroindol-1-yl)propanamide
SMILESC[C@](O)(Cn1ccc2ccc([N+](=O)[O-])cc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C20H15F3N4O4/c1-19(29,11-26-7-6-12-3-5-15(27(30)31)9-17(12)26)18(28)25-14-4-2-13(10-24)16(8-14)20(21,22)23/h2-9,29H,11H2,1H3,(H,25,28)/t19-/m0/s1
InChIKeyUREUFLLGLJADCO-IBGZPJMESA-N
XLogP3.83
TPSA121.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(6-nitroindol-1-yl)propanamide?
The IUPAC name of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(6-nitroindol-1-yl)propanamide (CID 122640167) is (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(6-nitroindol-1-yl)propanamide.
What is the SMILES notation for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(6-nitroindol-1-yl)propanamide?
The canonical SMILES for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(6-nitroindol-1-yl)propanamide is C[C@](O)(Cn1ccc2ccc([N+](=O)[O-])cc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(6-nitroindol-1-yl)propanamide?
The InChIKey is UREUFLLGLJADCO-IBGZPJMESA-N. The full InChI is InChI=1S/C20H15F3N4O4/c1-19(29,11-26-7-6-12-3-5-15(27(30)31)9-17(12)26)18(28)25-14-4-2-13(10-24)16(8-14)20(21,22)23/h2-9,29H,11H2,1H3,(H,25,28)/t19-/m0/s1.
What are the key properties of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(6-nitroindol-1-yl)propanamide?
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(6-nitroindol-1-yl)propanamide has a molecular weight of 432.36 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(6-nitroindol-1-yl)propanamide is sourced from PubChem (CID 122640167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).