N-(4-acetamidophenyl)-3-(3-chloro-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide

C19H16ClF3N4O5 — CID 126600224

IUPACN-(4-acetamidophenyl)-3-(3-chloro-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)C2CN(c3ccc([N+](=O)[O-])c(Cl)c3)C(C(F)(F)F)O2)cc1
InChIInChI=1S/C19H16ClF3N4O5/c1-10(28)24-11-2-4-12(5-3-11)25-17(29)16-9-26(18(32-16)19(21,22)23)13-6-7-15(27(30)31)14(20)8-13/h2-8,16,18H,9H2,1H3,(H,24,28)(H,25,29)
InChIKeyOOZAKVYJBTYGNH-UHFFFAOYSA-N
MW472.81 g/mol
LogP3.94
Rot. Bonds5

About N-(4-acetamidophenyl)-3-(3-chloro-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide

N-(4-acetamidophenyl)-3-(3-chloro-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide (PubChem CID 126600224) has the molecular formula C19H16ClF3N4O5 and a molecular weight of 472.81 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-3-(3-chloro-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-3-(3-chloro-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
PubChem CID126600224
Molecular FormulaC19H16ClF3N4O5
Molecular Weight472.81 g/mol
Exact Mass472.08
IUPAC NameN-(4-acetamidophenyl)-3-(3-chloro-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)C2CN(c3ccc([N+](=O)[O-])c(Cl)c3)C(C(F)(F)F)O2)cc1
InChIInChI=1S/C19H16ClF3N4O5/c1-10(28)24-11-2-4-12(5-3-11)25-17(29)16-9-26(18(32-16)19(21,22)23)13-6-7-15(27(30)31)14(20)8-13/h2-8,16,18H,9H2,1H3,(H,24,28)(H,25,29)
InChIKeyOOZAKVYJBTYGNH-UHFFFAOYSA-N
XLogP3.94
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.81
LogP ≤ 53.94
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,5S)-3-(3-chloro-4-nitrophenyl)-N-(6-chloro-3-pyridinyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600252
3-(3-chloro-4-nitrophenyl)-N-(6-cyano-3-pyridinyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600452
[3-(3-chloro-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 159580602
N-(4-acetamidophenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600166
(2R,5S)-N-(6-cyano-3-pyridinyl)-3-(3-methyl-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600302
3-(3-chloro-4-cyanophenyl)-N-(6-cyano-3-pyridinyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600382
(2R,5S)-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid
CID 126600567
3-[4-cyano-3-(trifluoromethyl)phenyl]-N-[4-(propanoylamino)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600633
[(2S,5S)-3-(3-methyl-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methanol
CID 126600223
methyl 4-[(2R,5S)-3-(3-chloro-4-nitrophenyl)-2-methyl-1,3-oxazolidine-5-carbonyl]piperazine-1-carboxylate
CID 126611110
(2R,5S)-N-(4-acetamido-2-chlorophenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide
CID 126611072
3-[4-cyano-3-(trifluoromethyl)phenyl]-N-pyridin-3-yl-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600331

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-3-(3-chloro-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide?
The IUPAC name of N-(4-acetamidophenyl)-3-(3-chloro-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide (CID 126600224) is N-(4-acetamidophenyl)-3-(3-chloro-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide.
What is the SMILES notation for N-(4-acetamidophenyl)-3-(3-chloro-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide?
The canonical SMILES for N-(4-acetamidophenyl)-3-(3-chloro-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide is CC(=O)Nc1ccc(NC(=O)C2CN(c3ccc([N+](=O)[O-])c(Cl)c3)C(C(F)(F)F)O2)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-3-(3-chloro-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide?
The InChIKey is OOZAKVYJBTYGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N4O5/c1-10(28)24-11-2-4-12(5-3-11)25-17(29)16-9-26(18(32-16)19(21,22)23)13-6-7-15(27(30)31)14(20)8-13/h2-8,16,18H,9H2,1H3,(H,24,28)(H,25,29).
What are the key properties of N-(4-acetamidophenyl)-3-(3-chloro-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide?
N-(4-acetamidophenyl)-3-(3-chloro-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide has a molecular weight of 472.81 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-3-(3-chloro-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide is sourced from PubChem (CID 126600224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).