[3-(3-chloro-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]-(4-methylpiperazin-1-yl)methanone

C16H18ClF3N4O4 — CID 159580602

IUPAC[3-(3-chloro-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)C2CN(c3ccc([N+](=O)[O-])c(Cl)c3)C(C(F)(F)F)O2)CC1
InChIInChI=1S/C16H18ClF3N4O4/c1-21-4-6-22(7-5-21)14(25)13-9-23(15(28-13)16(18,19)20)10-2-3-12(24(26)27)11(17)8-10/h2-3,8,13,15H,4-7,9H2,1H3
InChIKeyMIYWNYQGAYNFJO-UHFFFAOYSA-N
MW422.79 g/mol
LogP2.12
Rot. Bonds3

About [3-(3-chloro-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]-(4-methylpiperazin-1-yl)methanone

[3-(3-chloro-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 159580602) has the molecular formula C16H18ClF3N4O4 and a molecular weight of 422.79 g/mol. Its IUPAC name is [3-(3-chloro-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-(3-chloro-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID159580602
Molecular FormulaC16H18ClF3N4O4
Molecular Weight422.79 g/mol
Exact Mass422.10
IUPAC Name[3-(3-chloro-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)C2CN(c3ccc([N+](=O)[O-])c(Cl)c3)C(C(F)(F)F)O2)CC1
InChIInChI=1S/C16H18ClF3N4O4/c1-21-4-6-22(7-5-21)14(25)13-9-23(15(28-13)16(18,19)20)10-2-3-12(24(26)27)11(17)8-10/h2-3,8,13,15H,4-7,9H2,1H3
InChIKeyMIYWNYQGAYNFJO-UHFFFAOYSA-N
XLogP2.12
TPSA79.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.79
LogP ≤ 52.12
H-Bond Donors ≤ 50
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

N-(4-acetamidophenyl)-3-(3-chloro-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600224
(2R,5S)-3-(3-chloro-4-nitrophenyl)-N-(6-chloro-3-pyridinyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600252
methyl 4-[(2R,5S)-3-(3-chloro-4-nitrophenyl)-2-methyl-1,3-oxazolidine-5-carbonyl]piperazine-1-carboxylate
CID 126611110
3-(3-chloro-4-nitrophenyl)-N-(6-cyano-3-pyridinyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600452
(2R,5S)-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid
CID 126600567
[(2S,5S)-3-(3-methyl-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methanol
CID 126600223
4-[(2R,5S)-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126621168
4-[5-[4-(2-cyanoethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126600348
1-[4-(3-chloro-4-nitrophenyl)piperazin-1-yl]-2-fluoroethanone
CID 142724024
(3S)-1-(3-chloro-4-nitrophenyl)-3-fluoropyrrolidine
CID 169450917
[1-[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 126600163
methyl 4-[4-(3-chloro-4-nitrophenyl)-5-(trifluoromethyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 141470354

Frequently Asked Questions

What is the IUPAC name of [3-(3-chloro-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [3-(3-chloro-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]-(4-methylpiperazin-1-yl)methanone (CID 159580602) is [3-(3-chloro-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-(3-chloro-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [3-(3-chloro-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)C2CN(c3ccc([N+](=O)[O-])c(Cl)c3)C(C(F)(F)F)O2)CC1.
What is the InChIKey of [3-(3-chloro-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is MIYWNYQGAYNFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF3N4O4/c1-21-4-6-22(7-5-21)14(25)13-9-23(15(28-13)16(18,19)20)10-2-3-12(24(26)27)11(17)8-10/h2-3,8,13,15H,4-7,9H2,1H3.
What are the key properties of [3-(3-chloro-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]-(4-methylpiperazin-1-yl)methanone?
[3-(3-chloro-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 422.79 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-chloro-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 159580602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).