N-[(E)-[2-chloro-4-(dimethylamino)phenyl]methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide

C19H19ClF3N5O2 — CID 54603167

IUPACN-[(E)-[2-chloro-4-(dimethylamino)phenyl]methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide
SMILESCN(C)c1ccc(/C=N/NC(=O)CNC(=O)Nc2cccc(C(F)(F)F)c2)c(Cl)c1
InChIInChI=1S/C19H19ClF3N5O2/c1-28(2)15-7-6-12(16(20)9-15)10-25-27-17(29)11-24-18(30)26-14-5-3-4-13(8-14)19(21,22)23/h3-10H,11H2,1-2H3,(H,27,29)(H2,24,26,30)/b25-10+
InChIKeyZRKQFLZLICTBCK-KIBLKLHPSA-N
MW441.84 g/mol
LogP3.70
Rot. Bonds6

About N-[(E)-[2-chloro-4-(dimethylamino)phenyl]methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide

N-[(E)-[2-chloro-4-(dimethylamino)phenyl]methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide (PubChem CID 54603167) has the molecular formula C19H19ClF3N5O2 and a molecular weight of 441.84 g/mol. Its IUPAC name is N-[(E)-[2-chloro-4-(dimethylamino)phenyl]methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide.

Molecular Properties

Compound NameN-[(E)-[2-chloro-4-(dimethylamino)phenyl]methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide
PubChem CID54603167
Molecular FormulaC19H19ClF3N5O2
Molecular Weight441.84 g/mol
Exact Mass441.12
IUPAC NameN-[(E)-[2-chloro-4-(dimethylamino)phenyl]methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide
SMILESCN(C)c1ccc(/C=N/NC(=O)CNC(=O)Nc2cccc(C(F)(F)F)c2)c(Cl)c1
InChIInChI=1S/C19H19ClF3N5O2/c1-28(2)15-7-6-12(16(20)9-15)10-25-27-17(29)11-24-18(30)26-14-5-3-4-13(8-14)19(21,22)23/h3-10H,11H2,1-2H3,(H,27,29)(H2,24,26,30)/b25-10+
InChIKeyZRKQFLZLICTBCK-KIBLKLHPSA-N
XLogP3.70
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.84
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide
CID 135491245
2-[(3-chlorophenyl)carbamoylamino]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 136863892
1-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90581736
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]urea
CID 137303958
N-[(3,4-dichlorophenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
CID 2353624
N-[[4-(diethylamino)phenyl]methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
CID 2353577
N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
CID 135852666
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
3-(dimethylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 2319650
N-[[2-chloro-4-(dimethylamino)phenyl]methylideneamino]-3-(4-hydroxyphenyl)propanamide
CID 2796639
2-[(3-chlorophenyl)carbamoylamino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 1057516
1-(2-amino-2-hydroxyiminoethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 61316502

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-chloro-4-(dimethylamino)phenyl]methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide?
The IUPAC name of N-[(E)-[2-chloro-4-(dimethylamino)phenyl]methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide (CID 54603167) is N-[(E)-[2-chloro-4-(dimethylamino)phenyl]methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide.
What is the SMILES notation for N-[(E)-[2-chloro-4-(dimethylamino)phenyl]methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide?
The canonical SMILES for N-[(E)-[2-chloro-4-(dimethylamino)phenyl]methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide is CN(C)c1ccc(/C=N/NC(=O)CNC(=O)Nc2cccc(C(F)(F)F)c2)c(Cl)c1.
What is the InChIKey of N-[(E)-[2-chloro-4-(dimethylamino)phenyl]methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide?
The InChIKey is ZRKQFLZLICTBCK-KIBLKLHPSA-N. The full InChI is InChI=1S/C19H19ClF3N5O2/c1-28(2)15-7-6-12(16(20)9-15)10-25-27-17(29)11-24-18(30)26-14-5-3-4-13(8-14)19(21,22)23/h3-10H,11H2,1-2H3,(H,27,29)(H2,24,26,30)/b25-10+.
What are the key properties of N-[(E)-[2-chloro-4-(dimethylamino)phenyl]methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide?
N-[(E)-[2-chloro-4-(dimethylamino)phenyl]methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide has a molecular weight of 441.84 g/mol, XLogP of 3.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-chloro-4-(dimethylamino)phenyl]methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide is sourced from PubChem (CID 54603167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).