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

C19H17F3N2O6 — CID 142117354

IUPAC(2S)-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(4-propanoylphenoxy)propanamide
SMILESCCC(=O)c1ccc(OC[C@H](O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H17F3N2O6/c1-2-16(25)11-3-6-13(7-4-11)30-10-17(26)18(27)23-12-5-8-15(24(28)29)14(9-12)19(20,21)22/h3-9,17,26H,2,10H2,1H3,(H,23,27)/t17-/m0/s1
InChIKeyXFMIQKKUUPXZRC-KRWDZBQOSA-N
MW426.35 g/mol
LogP3.58
Rot. Bonds8

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

(2S)-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(4-propanoylphenoxy)propanamide (PubChem CID 142117354) has the molecular formula C19H17F3N2O6 and a molecular weight of 426.35 g/mol. Its IUPAC name is (2S)-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(4-propanoylphenoxy)propanamide.

Molecular Properties

Compound Name(2S)-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(4-propanoylphenoxy)propanamide
PubChem CID142117354
Molecular FormulaC19H17F3N2O6
Molecular Weight426.35 g/mol
Exact Mass426.10
IUPAC Name(2S)-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(4-propanoylphenoxy)propanamide
SMILESCCC(=O)c1ccc(OC[C@H](O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H17F3N2O6/c1-2-16(25)11-3-6-13(7-4-11)30-10-17(26)18(27)23-12-5-8-15(24(28)29)14(9-12)19(20,21)22/h3-9,17,26H,2,10H2,1H3,(H,23,27)/t17-/m0/s1
InChIKeyXFMIQKKUUPXZRC-KRWDZBQOSA-N
XLogP3.58
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.35
LogP ≤ 53.58
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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Related Compounds

(2R)-2-ethoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 97349753
(2S)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(4-methylphenoxy)propanamide
CID 142885782
(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-[(2,2,2-trifluoroacetyl)amino]phenoxy]propanamide
CID 11294883
2-hydroxy-3-(4-hydroxyphenoxy)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 123428105
(2S)-3-(4-fluorophenoxy)-2-hydroxy-N-[4-iodo-3-(trifluoromethyl)phenyl]propanamide
CID 142885780
(2R)-3-bromo-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 142684017
(2S)-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-(4-fluorophenoxy)-2-hydroxypropanamide
CID 142885767
2-[(4-fluorophenoxy)methyl]-3-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 143142158
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 9326554
4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide
CID 3834916
(2S)-2-hydroxy-3-[4-nitro-3-(trifluoromethyl)anilino]propanoic acid
CID 126600561
(3R)-3-methoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide
CID 97349755

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(4-propanoylphenoxy)propanamide?
The IUPAC name of (2S)-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(4-propanoylphenoxy)propanamide (CID 142117354) is (2S)-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(4-propanoylphenoxy)propanamide.
What is the SMILES notation for (2S)-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(4-propanoylphenoxy)propanamide?
The canonical SMILES for (2S)-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(4-propanoylphenoxy)propanamide is CCC(=O)c1ccc(OC[C@H](O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1.
What is the InChIKey of (2S)-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(4-propanoylphenoxy)propanamide?
The InChIKey is XFMIQKKUUPXZRC-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H17F3N2O6/c1-2-16(25)11-3-6-13(7-4-11)30-10-17(26)18(27)23-12-5-8-15(24(28)29)14(9-12)19(20,21)22/h3-9,17,26H,2,10H2,1H3,(H,23,27)/t17-/m0/s1.
What are the key properties of (2S)-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(4-propanoylphenoxy)propanamide?
(2S)-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(4-propanoylphenoxy)propanamide has a molecular weight of 426.35 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(4-propanoylphenoxy)propanamide is sourced from PubChem (CID 142117354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).