2-[3-(4-chlorophenyl)-2-(2,2-dimethylmorpholine-4-carbonyl)-4-methyl-5-(trifluoromethyl)pyrrol-1-yl]-N'-methylethanimidamide

C22H26ClF3N4O2 — CID 118184069

IUPAC2-[3-(4-chlorophenyl)-2-(2,2-dimethylmorpholine-4-carbonyl)-4-methyl-5-(trifluoromethyl)pyrrol-1-yl]-N'-methylethanimidamide
SMILESC/N=C(\N)Cn1c(C(=O)N2CCOC(C)(C)C2)c(-c2ccc(Cl)cc2)c(C)c1C(F)(F)F
InChIInChI=1S/C22H26ClF3N4O2/c1-13-17(14-5-7-15(23)8-6-14)18(20(31)29-9-10-32-21(2,3)12-29)30(11-16(27)28-4)19(13)22(24,25)26/h5-8H,9-12H2,1-4H3,(H2,27,28)
InChIKeyZRLVXDJIBBVLBG-UHFFFAOYSA-N
MW470.92 g/mol
LogP4.37
Rot. Bonds4

About 2-[3-(4-chlorophenyl)-2-(2,2-dimethylmorpholine-4-carbonyl)-4-methyl-5-(trifluoromethyl)pyrrol-1-yl]-N'-methylethanimidamide

2-[3-(4-chlorophenyl)-2-(2,2-dimethylmorpholine-4-carbonyl)-4-methyl-5-(trifluoromethyl)pyrrol-1-yl]-N'-methylethanimidamide (PubChem CID 118184069) has the molecular formula C22H26ClF3N4O2 and a molecular weight of 470.92 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-2-(2,2-dimethylmorpholine-4-carbonyl)-4-methyl-5-(trifluoromethyl)pyrrol-1-yl]-N'-methylethanimidamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-2-(2,2-dimethylmorpholine-4-carbonyl)-4-methyl-5-(trifluoromethyl)pyrrol-1-yl]-N'-methylethanimidamide
PubChem CID118184069
Molecular FormulaC22H26ClF3N4O2
Molecular Weight470.92 g/mol
Exact Mass470.17
IUPAC Name2-[3-(4-chlorophenyl)-2-(2,2-dimethylmorpholine-4-carbonyl)-4-methyl-5-(trifluoromethyl)pyrrol-1-yl]-N'-methylethanimidamide
SMILESC/N=C(\N)Cn1c(C(=O)N2CCOC(C)(C)C2)c(-c2ccc(Cl)cc2)c(C)c1C(F)(F)F
InChIInChI=1S/C22H26ClF3N4O2/c1-13-17(14-5-7-15(23)8-6-14)18(20(31)29-9-10-32-21(2,3)12-29)30(11-16(27)28-4)19(13)22(24,25)26/h5-8H,9-12H2,1-4H3,(H2,27,28)
InChIKeyZRLVXDJIBBVLBG-UHFFFAOYSA-N
XLogP4.37
TPSA72.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.92
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-2-(2,2-dimethylmorpholine-4-carbonyl)-4-methyl-5-(trifluoromethyl)pyrrol-1-yl]-N'-methylethanimidamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-2-(2,2-dimethylmorpholine-4-carbonyl)-4-methyl-5-(trifluoromethyl)pyrrol-1-yl]-N'-methylethanimidamide (CID 118184069) is 2-[3-(4-chlorophenyl)-2-(2,2-dimethylmorpholine-4-carbonyl)-4-methyl-5-(trifluoromethyl)pyrrol-1-yl]-N'-methylethanimidamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-2-(2,2-dimethylmorpholine-4-carbonyl)-4-methyl-5-(trifluoromethyl)pyrrol-1-yl]-N'-methylethanimidamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-2-(2,2-dimethylmorpholine-4-carbonyl)-4-methyl-5-(trifluoromethyl)pyrrol-1-yl]-N'-methylethanimidamide is C/N=C(\N)Cn1c(C(=O)N2CCOC(C)(C)C2)c(-c2ccc(Cl)cc2)c(C)c1C(F)(F)F.
What is the InChIKey of 2-[3-(4-chlorophenyl)-2-(2,2-dimethylmorpholine-4-carbonyl)-4-methyl-5-(trifluoromethyl)pyrrol-1-yl]-N'-methylethanimidamide?
The InChIKey is ZRLVXDJIBBVLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF3N4O2/c1-13-17(14-5-7-15(23)8-6-14)18(20(31)29-9-10-32-21(2,3)12-29)30(11-16(27)28-4)19(13)22(24,25)26/h5-8H,9-12H2,1-4H3,(H2,27,28).
What are the key properties of 2-[3-(4-chlorophenyl)-2-(2,2-dimethylmorpholine-4-carbonyl)-4-methyl-5-(trifluoromethyl)pyrrol-1-yl]-N'-methylethanimidamide?
2-[3-(4-chlorophenyl)-2-(2,2-dimethylmorpholine-4-carbonyl)-4-methyl-5-(trifluoromethyl)pyrrol-1-yl]-N'-methylethanimidamide has a molecular weight of 470.92 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-2-(2,2-dimethylmorpholine-4-carbonyl)-4-methyl-5-(trifluoromethyl)pyrrol-1-yl]-N'-methylethanimidamide is sourced from PubChem (CID 118184069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).