(2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-nitrophenyl)-3-oxopropanamide

C16H9Cl2F3N2O4 — CID 92508875

IUPAC(2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-nitrophenyl)-3-oxopropanamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@H](Cl)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H9Cl2F3N2O4/c17-11-6-3-9(16(19,20)21)7-12(11)22-15(25)13(18)14(24)8-1-4-10(5-2-8)23(26)27/h1-7,13H,(H,22,25)/t13-/m1/s1
InChIKeyMGOUMLSLCUGQNN-CYBMUJFWSA-N
MW421.16 g/mol
LogP4.70
Rot. Bonds5

About (2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-nitrophenyl)-3-oxopropanamide

(2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-nitrophenyl)-3-oxopropanamide (PubChem CID 92508875) has the molecular formula C16H9Cl2F3N2O4 and a molecular weight of 421.16 g/mol. Its IUPAC name is (2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-nitrophenyl)-3-oxopropanamide.

Molecular Properties

Compound Name(2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-nitrophenyl)-3-oxopropanamide
PubChem CID92508875
Molecular FormulaC16H9Cl2F3N2O4
Molecular Weight421.16 g/mol
Exact Mass419.99
IUPAC Name(2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-nitrophenyl)-3-oxopropanamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@H](Cl)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H9Cl2F3N2O4/c17-11-6-3-9(16(19,20)21)7-12(11)22-15(25)13(18)14(24)8-1-4-10(5-2-8)23(26)27/h1-7,13H,(H,22,25)/t13-/m1/s1
InChIKeyMGOUMLSLCUGQNN-CYBMUJFWSA-N
XLogP4.70
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.16
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-chloro-5-(trifluoromethyl)phenyl]-4-nitrobenzamide
CID 3582375
(2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 2396545
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(5-nitro-2-oxo-1-pyridinyl)propanamide
CID 78487298
N-[2-chloro-5-(trifluoromethyl)phenyl]-2,4-dinitrobenzamide
CID 3111250
2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylacetamide
CID 4117637
N,N'-bis(2-chloro-5-nitrophenyl)-2,2,3,3-tetrafluorobutanediamide
CID 3519654
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 841219
N-(5-bromo-2-chlorophenyl)-4-nitrobenzamide
CID 62908932
2-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 24690259
4-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylbutanamide
CID 80542425
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(4-nitrophenyl)prop-2-enamide
CID 18809032
N-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 21171090

Frequently Asked Questions

What is the IUPAC name of (2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-nitrophenyl)-3-oxopropanamide?
The IUPAC name of (2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-nitrophenyl)-3-oxopropanamide (CID 92508875) is (2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-nitrophenyl)-3-oxopropanamide.
What is the SMILES notation for (2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-nitrophenyl)-3-oxopropanamide?
The canonical SMILES for (2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-nitrophenyl)-3-oxopropanamide is O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@H](Cl)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-nitrophenyl)-3-oxopropanamide?
The InChIKey is MGOUMLSLCUGQNN-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H9Cl2F3N2O4/c17-11-6-3-9(16(19,20)21)7-12(11)22-15(25)13(18)14(24)8-1-4-10(5-2-8)23(26)27/h1-7,13H,(H,22,25)/t13-/m1/s1.
What are the key properties of (2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-nitrophenyl)-3-oxopropanamide?
(2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-nitrophenyl)-3-oxopropanamide has a molecular weight of 421.16 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-nitrophenyl)-3-oxopropanamide is sourced from PubChem (CID 92508875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).