N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]oxamide

C18H19ClFN3O3 — CID 97106034

IUPACN'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]oxamide
SMILESCN(C)c1ccc([C@H](O)CNC(=O)C(=O)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C18H19ClFN3O3/c1-23(2)13-6-3-11(4-7-13)16(24)10-21-17(25)18(26)22-12-5-8-15(20)14(19)9-12/h3-9,16,24H,10H2,1-2H3,(H,21,25)(H,22,26)/t16-/m1/s1
InChIKeyHAAHTIBVUYKHDD-MRXNPFEDSA-N
MW379.82 g/mol
LogP2.33
Rot. Bonds5

About N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]oxamide

N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]oxamide (PubChem CID 97106034) has the molecular formula C18H19ClFN3O3 and a molecular weight of 379.82 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]oxamide.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]oxamide
PubChem CID97106034
Molecular FormulaC18H19ClFN3O3
Molecular Weight379.82 g/mol
Exact Mass379.11
IUPAC NameN'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]oxamide
SMILESCN(C)c1ccc([C@H](O)CNC(=O)C(=O)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C18H19ClFN3O3/c1-23(2)13-6-3-11(4-7-13)16(24)10-21-17(25)18(26)22-12-5-8-15(20)14(19)9-12/h3-9,16,24H,10H2,1-2H3,(H,21,25)(H,22,26)/t16-/m1/s1
InChIKeyHAAHTIBVUYKHDD-MRXNPFEDSA-N
XLogP2.33
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.82
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide
CID 41398259
N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]oxamide
CID 124727355
N'-(1,3-benzodioxol-5-yl)-N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]oxamide
CID 71803739
N'-(3-chloro-4-fluorophenyl)-N-[2-hydroxy-2-(1-methylindol-5-yl)ethyl]oxamide
CID 91817742
N'-(3-chloro-4-fluorophenyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]oxamide
CID 71803503
N'-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-N-(2-methylpropyl)oxamide
CID 90581629
N-(3-chloro-4-fluorophenyl)-N'-[(E)-[4-(dimethylamino)phenyl]methylideneamino]oxamide
CID 19660151
N'-(3-chloro-4-fluorophenyl)-N-[2-(3-fluorophenyl)-2-methoxyethyl]oxamide
CID 90623188
N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-N'-(2,5-dimethylphenyl)oxamide
CID 90581652
N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-N'-(2,2,2-trifluoroethyl)oxamide
CID 90581699
N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3,4-difluorobenzamide
CID 90581425
N'-(3-chloro-4-methylphenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide
CID 7192543

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]oxamide?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]oxamide (CID 97106034) is N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]oxamide.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]oxamide?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]oxamide is CN(C)c1ccc([C@H](O)CNC(=O)C(=O)Nc2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]oxamide?
The InChIKey is HAAHTIBVUYKHDD-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H19ClFN3O3/c1-23(2)13-6-3-11(4-7-13)16(24)10-21-17(25)18(26)22-12-5-8-15(20)14(19)9-12/h3-9,16,24H,10H2,1-2H3,(H,21,25)(H,22,26)/t16-/m1/s1.
What are the key properties of N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]oxamide?
N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]oxamide has a molecular weight of 379.82 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]oxamide is sourced from PubChem (CID 97106034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).