(2R,5S)-3-(3-chloro-4-nitrophenyl)-N-(6-chloro-3-pyridinyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide

C16H11Cl2F3N4O4 — CID 126600252

IUPAC(2R,5S)-3-(3-chloro-4-nitrophenyl)-N-(6-chloro-3-pyridinyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
SMILESO=C(Nc1ccc(Cl)nc1)[C@@H]1CN(c2ccc([N+](=O)[O-])c(Cl)c2)[C@@H](C(F)(F)F)O1
InChIInChI=1S/C16H11Cl2F3N4O4/c17-10-5-9(2-3-11(10)25(27)28)24-7-12(29-15(24)16(19,20)21)14(26)23-8-1-4-13(18)22-6-8/h1-6,12,15H,7H2,(H,23,26)/t12-,15+/m0/s1
InChIKeyUXZNPQLMCGKHNR-SWLSCSKDSA-N
MW451.19 g/mol
LogP4.03
Rot. Bonds4

About (2R,5S)-3-(3-chloro-4-nitrophenyl)-N-(6-chloro-3-pyridinyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide

(2R,5S)-3-(3-chloro-4-nitrophenyl)-N-(6-chloro-3-pyridinyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide (PubChem CID 126600252) has the molecular formula C16H11Cl2F3N4O4 and a molecular weight of 451.19 g/mol. Its IUPAC name is (2R,5S)-3-(3-chloro-4-nitrophenyl)-N-(6-chloro-3-pyridinyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide.

Molecular Properties

Compound Name(2R,5S)-3-(3-chloro-4-nitrophenyl)-N-(6-chloro-3-pyridinyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
PubChem CID126600252
Molecular FormulaC16H11Cl2F3N4O4
Molecular Weight451.19 g/mol
Exact Mass450.01
IUPAC Name(2R,5S)-3-(3-chloro-4-nitrophenyl)-N-(6-chloro-3-pyridinyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
SMILESO=C(Nc1ccc(Cl)nc1)[C@@H]1CN(c2ccc([N+](=O)[O-])c(Cl)c2)[C@@H](C(F)(F)F)O1
InChIInChI=1S/C16H11Cl2F3N4O4/c17-10-5-9(2-3-11(10)25(27)28)24-7-12(29-15(24)16(19,20)21)14(26)23-8-1-4-13(18)22-6-8/h1-6,12,15H,7H2,(H,23,26)/t12-,15+/m0/s1
InChIKeyUXZNPQLMCGKHNR-SWLSCSKDSA-N
XLogP4.03
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.19
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

3-(3-chloro-4-nitrophenyl)-N-(6-cyano-3-pyridinyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600452
N-(4-acetamidophenyl)-3-(3-chloro-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600224
(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
[3-(3-chloro-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 159580602
(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-pyridin-3-yl-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600331
[(2S,5S)-3-(3-methyl-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methanol
CID 126600223
3-[4-cyano-3-(trifluoromethyl)phenyl]-N-[4-(propanoylamino)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600633
methyl 4-[(2R,5S)-3-(3-chloro-4-nitrophenyl)-2-methyl-1,3-oxazolidine-5-carbonyl]piperazine-1-carboxylate
CID 126611110
(2R,5S)-5-[(6-chloro-3-pyridinyl)carbamoyl]oxolane-2-carboxylic acid
CID 102945567
N-(3-chloro-4-nitrophenyl)-1-methylpiperidine-4-carboxamide;5-fluoropyridin-2-amine
CID 91393324

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-3-(3-chloro-4-nitrophenyl)-N-(6-chloro-3-pyridinyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide?
The IUPAC name of (2R,5S)-3-(3-chloro-4-nitrophenyl)-N-(6-chloro-3-pyridinyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide (CID 126600252) is (2R,5S)-3-(3-chloro-4-nitrophenyl)-N-(6-chloro-3-pyridinyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide.
What is the SMILES notation for (2R,5S)-3-(3-chloro-4-nitrophenyl)-N-(6-chloro-3-pyridinyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide?
The canonical SMILES for (2R,5S)-3-(3-chloro-4-nitrophenyl)-N-(6-chloro-3-pyridinyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide is O=C(Nc1ccc(Cl)nc1)[C@@H]1CN(c2ccc([N+](=O)[O-])c(Cl)c2)[C@@H](C(F)(F)F)O1.
What is the InChIKey of (2R,5S)-3-(3-chloro-4-nitrophenyl)-N-(6-chloro-3-pyridinyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide?
The InChIKey is UXZNPQLMCGKHNR-SWLSCSKDSA-N. The full InChI is InChI=1S/C16H11Cl2F3N4O4/c17-10-5-9(2-3-11(10)25(27)28)24-7-12(29-15(24)16(19,20)21)14(26)23-8-1-4-13(18)22-6-8/h1-6,12,15H,7H2,(H,23,26)/t12-,15+/m0/s1.
What are the key properties of (2R,5S)-3-(3-chloro-4-nitrophenyl)-N-(6-chloro-3-pyridinyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide?
(2R,5S)-3-(3-chloro-4-nitrophenyl)-N-(6-chloro-3-pyridinyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide has a molecular weight of 451.19 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-3-(3-chloro-4-nitrophenyl)-N-(6-chloro-3-pyridinyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide is sourced from PubChem (CID 126600252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).