N'-(2-methyl-5-nitrophenyl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)oxamide

C18H16F3N3O5 — CID 90498142

IUPACN'-(2-methyl-5-nitrophenyl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)oxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)NCC(O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H16F3N3O5/c1-11-7-8-13(24(28)29)9-14(11)23-16(26)15(25)22-10-17(27,18(19,20)21)12-5-3-2-4-6-12/h2-9,27H,10H2,1H3,(H,22,25)(H,23,26)
InChIKeyQXLYGWUITIIHFT-UHFFFAOYSA-N
MW411.34 g/mol
LogP2.41
Rot. Bonds5

About N'-(2-methyl-5-nitrophenyl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)oxamide

N'-(2-methyl-5-nitrophenyl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)oxamide (PubChem CID 90498142) has the molecular formula C18H16F3N3O5 and a molecular weight of 411.34 g/mol. Its IUPAC name is N'-(2-methyl-5-nitrophenyl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)oxamide.

Molecular Properties

Compound NameN'-(2-methyl-5-nitrophenyl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)oxamide
PubChem CID90498142
Molecular FormulaC18H16F3N3O5
Molecular Weight411.34 g/mol
Exact Mass411.10
IUPAC NameN'-(2-methyl-5-nitrophenyl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)oxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)NCC(O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H16F3N3O5/c1-11-7-8-13(24(28)29)9-14(11)23-16(26)15(25)22-10-17(27,18(19,20)21)12-5-3-2-4-6-12/h2-9,27H,10H2,1H3,(H,22,25)(H,23,26)
InChIKeyQXLYGWUITIIHFT-UHFFFAOYSA-N
XLogP2.41
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.34
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(2-methyl-5-nitrophenyl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)oxamide?
The IUPAC name of N'-(2-methyl-5-nitrophenyl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)oxamide (CID 90498142) is N'-(2-methyl-5-nitrophenyl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)oxamide.
What is the SMILES notation for N'-(2-methyl-5-nitrophenyl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)oxamide?
The canonical SMILES for N'-(2-methyl-5-nitrophenyl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)oxamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)NCC(O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of N'-(2-methyl-5-nitrophenyl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)oxamide?
The InChIKey is QXLYGWUITIIHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O5/c1-11-7-8-13(24(28)29)9-14(11)23-16(26)15(25)22-10-17(27,18(19,20)21)12-5-3-2-4-6-12/h2-9,27H,10H2,1H3,(H,22,25)(H,23,26).
What are the key properties of N'-(2-methyl-5-nitrophenyl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)oxamide?
N'-(2-methyl-5-nitrophenyl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)oxamide has a molecular weight of 411.34 g/mol, XLogP of 2.41, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-methyl-5-nitrophenyl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)oxamide is sourced from PubChem (CID 90498142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).