(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(4-propanoylphenoxy)propanamide

C20H19F3N2O6 — CID 11201505

IUPAC(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(4-propanoylphenoxy)propanamide
SMILESCCC(=O)c1ccc(OC[C@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H19F3N2O6/c1-3-17(26)12-4-7-14(8-5-12)31-11-19(2,28)18(27)24-13-6-9-16(25(29)30)15(10-13)20(21,22)23/h4-10,28H,3,11H2,1-2H3,(H,24,27)/t19-/m0/s1
InChIKeyJYIHYGBCNAMGBZ-IBGZPJMESA-N
MW440.37 g/mol
LogP3.97
Rot. Bonds8

About (2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(4-propanoylphenoxy)propanamide

(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(4-propanoylphenoxy)propanamide (PubChem CID 11201505) has the molecular formula C20H19F3N2O6 and a molecular weight of 440.37 g/mol. Its IUPAC name is (2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(4-propanoylphenoxy)propanamide.

Molecular Properties

Compound Name(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(4-propanoylphenoxy)propanamide
PubChem CID11201505
Molecular FormulaC20H19F3N2O6
Molecular Weight440.37 g/mol
Exact Mass440.12
IUPAC Name(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(4-propanoylphenoxy)propanamide
SMILESCCC(=O)c1ccc(OC[C@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H19F3N2O6/c1-3-17(26)12-4-7-14(8-5-12)31-11-19(2,28)18(27)24-13-6-9-16(25(29)30)15(10-13)20(21,22)23/h4-10,28H,3,11H2,1-2H3,(H,24,27)/t19-/m0/s1
InChIKeyJYIHYGBCNAMGBZ-IBGZPJMESA-N
XLogP3.97
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.37
LogP ≤ 53.97
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)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(4-propanoylphenoxy)propanamide?
The IUPAC name of (2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(4-propanoylphenoxy)propanamide (CID 11201505) is (2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(4-propanoylphenoxy)propanamide.
What is the SMILES notation for (2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(4-propanoylphenoxy)propanamide?
The canonical SMILES for (2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(4-propanoylphenoxy)propanamide is CCC(=O)c1ccc(OC[C@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1.
What is the InChIKey of (2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(4-propanoylphenoxy)propanamide?
The InChIKey is JYIHYGBCNAMGBZ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H19F3N2O6/c1-3-17(26)12-4-7-14(8-5-12)31-11-19(2,28)18(27)24-13-6-9-16(25(29)30)15(10-13)20(21,22)23/h4-10,28H,3,11H2,1-2H3,(H,24,27)/t19-/m0/s1.
What are the key properties of (2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(4-propanoylphenoxy)propanamide?
(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(4-propanoylphenoxy)propanamide has a molecular weight of 440.37 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(4-propanoylphenoxy)propanamide is sourced from PubChem (CID 11201505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).