N-[(2S)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide

C18H21F3N4O3 — CID 42265310

IUPACN-[(2S)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide
SMILESCN(C)[C@@H](CNC(=O)C(=O)Nc1ccc(OC(F)(F)F)cc1)c1cccn1C
InChIInChI=1S/C18H21F3N4O3/c1-24(2)15(14-5-4-10-25(14)3)11-22-16(26)17(27)23-12-6-8-13(9-7-12)28-18(19,20)21/h4-10,15H,11H2,1-3H3,(H,22,26)(H,23,27)/t15-/m0/s1
InChIKeyAYPMBULPLWBOCN-HNNXBMFYSA-N
MW398.39 g/mol
LogP2.28
Rot. Bonds6

About N-[(2S)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide

N-[(2S)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide (PubChem CID 42265310) has the molecular formula C18H21F3N4O3 and a molecular weight of 398.39 g/mol. Its IUPAC name is N-[(2S)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide.

Molecular Properties

Compound NameN-[(2S)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide
PubChem CID42265310
Molecular FormulaC18H21F3N4O3
Molecular Weight398.39 g/mol
Exact Mass398.16
IUPAC NameN-[(2S)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide
SMILESCN(C)[C@@H](CNC(=O)C(=O)Nc1ccc(OC(F)(F)F)cc1)c1cccn1C
InChIInChI=1S/C18H21F3N4O3/c1-24(2)15(14-5-4-10-25(14)3)11-22-16(26)17(27)23-12-6-8-13(9-7-12)28-18(19,20)21/h4-10,15H,11H2,1-3H3,(H,22,26)(H,23,27)/t15-/m0/s1
InChIKeyAYPMBULPLWBOCN-HNNXBMFYSA-N
XLogP2.28
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide?
The IUPAC name of N-[(2S)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide (CID 42265310) is N-[(2S)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide.
What is the SMILES notation for N-[(2S)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide?
The canonical SMILES for N-[(2S)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide is CN(C)[C@@H](CNC(=O)C(=O)Nc1ccc(OC(F)(F)F)cc1)c1cccn1C.
What is the InChIKey of N-[(2S)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide?
The InChIKey is AYPMBULPLWBOCN-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21F3N4O3/c1-24(2)15(14-5-4-10-25(14)3)11-22-16(26)17(27)23-12-6-8-13(9-7-12)28-18(19,20)21/h4-10,15H,11H2,1-3H3,(H,22,26)(H,23,27)/t15-/m0/s1.
What are the key properties of N-[(2S)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide?
N-[(2S)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide has a molecular weight of 398.39 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide is sourced from PubChem (CID 42265310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).