N-[(2-chlorophenyl)methyl]-N'-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]oxamide

C18H16ClF3N2O3 — CID 95367454

IUPACN-[(2-chlorophenyl)methyl]-N'-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]oxamide
SMILESO=C(NCc1ccccc1Cl)C(=O)NC[C@@](O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H16ClF3N2O3/c19-14-9-5-4-6-12(14)10-23-15(25)16(26)24-11-17(27,18(20,21)22)13-7-2-1-3-8-13/h1-9,27H,10-11H2,(H,23,25)(H,24,26)/t17-/m1/s1
InChIKeyXNXLJSMQGXVOOY-QGZVFWFLSA-N
MW400.78 g/mol
LogP2.52
Rot. Bonds5

About N-[(2-chlorophenyl)methyl]-N'-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]oxamide

N-[(2-chlorophenyl)methyl]-N'-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]oxamide (PubChem CID 95367454) has the molecular formula C18H16ClF3N2O3 and a molecular weight of 400.78 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-N'-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]oxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-N'-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]oxamide
PubChem CID95367454
Molecular FormulaC18H16ClF3N2O3
Molecular Weight400.78 g/mol
Exact Mass400.08
IUPAC NameN-[(2-chlorophenyl)methyl]-N'-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]oxamide
SMILESO=C(NCc1ccccc1Cl)C(=O)NC[C@@](O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H16ClF3N2O3/c19-14-9-5-4-6-12(14)10-23-15(25)16(26)24-11-17(27,18(20,21)22)13-7-2-1-3-8-13/h1-9,27H,10-11H2,(H,23,25)(H,24,26)/t17-/m1/s1
InChIKeyXNXLJSMQGXVOOY-QGZVFWFLSA-N
XLogP2.52
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.78
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chlorophenyl)methyl]-N'-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)oxamide
CID 56764248
N-[(2-chlorophenyl)methyl]-N'-[2-(trifluoromethyl)phenyl]oxamide
CID 45000500
N'-[3,5-bis(trifluoromethyl)phenyl]-N-[(2-chlorophenyl)methyl]oxamide
CID 108506154
2-[(2-chlorophenyl)methylamino]-1,1-diphenylethanol
CID 2768826
(3S)-N-[(2-chlorophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide
CID 9079138
N'-[2-(3-chlorophenyl)-2-methoxypropyl]-N-[(2-chlorophenyl)methyl]oxamide
CID 90600151
N-[(2-chlorophenyl)methyl]-N'-(3,5-dichlorophenyl)oxamide
CID 108506161
2-chloro-4-fluoro-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide
CID 90497973
N-[(2-chlorophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide
CID 47801553
N'-(4-anilinophenyl)-N-[(2-chlorophenyl)methyl]oxamide
CID 108506114
N'-(2-cyanophenyl)-N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]oxamide
CID 95367441
1-amino-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)cyclopropane-1-carboxamide
CID 119769244

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-N'-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]oxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-N'-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]oxamide (CID 95367454) is N-[(2-chlorophenyl)methyl]-N'-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]oxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-N'-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]oxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-N'-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]oxamide is O=C(NCc1ccccc1Cl)C(=O)NC[C@@](O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-N'-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]oxamide?
The InChIKey is XNXLJSMQGXVOOY-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H16ClF3N2O3/c19-14-9-5-4-6-12(14)10-23-15(25)16(26)24-11-17(27,18(20,21)22)13-7-2-1-3-8-13/h1-9,27H,10-11H2,(H,23,25)(H,24,26)/t17-/m1/s1.
What are the key properties of N-[(2-chlorophenyl)methyl]-N'-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]oxamide?
N-[(2-chlorophenyl)methyl]-N'-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]oxamide has a molecular weight of 400.78 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-N'-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]oxamide is sourced from PubChem (CID 95367454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).