N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-N'-(2-methyl-5-nitrophenyl)oxamide

C18H16F3N3O5 — CID 90534921

IUPACN-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-N'-(2-methyl-5-nitrophenyl)oxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)NCC(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H16F3N3O5/c1-10-2-7-13(24(28)29)8-14(10)23-17(27)16(26)22-9-15(25)11-3-5-12(6-4-11)18(19,20)21/h2-8,15,25H,9H2,1H3,(H,22,26)(H,23,27)
InChIKeyQVRNRSMHWDRZCI-UHFFFAOYSA-N
MW411.34 g/mol
LogP2.71
Rot. Bonds5

About N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-N'-(2-methyl-5-nitrophenyl)oxamide

N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-N'-(2-methyl-5-nitrophenyl)oxamide (PubChem CID 90534921) has the molecular formula C18H16F3N3O5 and a molecular weight of 411.34 g/mol. Its IUPAC name is N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-N'-(2-methyl-5-nitrophenyl)oxamide.

Molecular Properties

Compound NameN-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-N'-(2-methyl-5-nitrophenyl)oxamide
PubChem CID90534921
Molecular FormulaC18H16F3N3O5
Molecular Weight411.34 g/mol
Exact Mass411.10
IUPAC NameN-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-N'-(2-methyl-5-nitrophenyl)oxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)NCC(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H16F3N3O5/c1-10-2-7-13(24(28)29)8-14(10)23-17(27)16(26)22-9-15(25)11-3-5-12(6-4-11)18(19,20)21/h2-8,15,25H,9H2,1H3,(H,22,26)(H,23,27)
InChIKeyQVRNRSMHWDRZCI-UHFFFAOYSA-N
XLogP2.71
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 ≤ 52.71
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-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-N'-(2-methyl-5-nitrophenyl)oxamide?
The IUPAC name of N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-N'-(2-methyl-5-nitrophenyl)oxamide (CID 90534921) is N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-N'-(2-methyl-5-nitrophenyl)oxamide.
What is the SMILES notation for N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-N'-(2-methyl-5-nitrophenyl)oxamide?
The canonical SMILES for N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-N'-(2-methyl-5-nitrophenyl)oxamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)NCC(O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-N'-(2-methyl-5-nitrophenyl)oxamide?
The InChIKey is QVRNRSMHWDRZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O5/c1-10-2-7-13(24(28)29)8-14(10)23-17(27)16(26)22-9-15(25)11-3-5-12(6-4-11)18(19,20)21/h2-8,15,25H,9H2,1H3,(H,22,26)(H,23,27).
What are the key properties of N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-N'-(2-methyl-5-nitrophenyl)oxamide?
N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-N'-(2-methyl-5-nitrophenyl)oxamide has a molecular weight of 411.34 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-N'-(2-methyl-5-nitrophenyl)oxamide is sourced from PubChem (CID 90534921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).