N-[2-[2-(dimethylamino)aziridin-1-yl]-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide

C19H19F3IN3O — CID 139541452

IUPACN-[2-[2-(dimethylamino)aziridin-1-yl]-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CC2N(C)C)cc1I
InChIInChI=1S/C19H19F3IN3O/c1-11-4-5-12(8-14(11)23)18(27)24-15-9-13(19(20,21)22)6-7-16(15)26-10-17(26)25(2)3/h4-9,17H,10H2,1-3H3,(H,24,27)
InChIKeyZVFCXYRNNLUPLL-UHFFFAOYSA-N
MW489.28 g/mol
LogP4.58
Rot. Bonds4

About N-[2-[2-(dimethylamino)aziridin-1-yl]-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide

N-[2-[2-(dimethylamino)aziridin-1-yl]-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide (PubChem CID 139541452) has the molecular formula C19H19F3IN3O and a molecular weight of 489.28 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)aziridin-1-yl]-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)aziridin-1-yl]-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide
PubChem CID139541452
Molecular FormulaC19H19F3IN3O
Molecular Weight489.28 g/mol
Exact Mass489.05
IUPAC NameN-[2-[2-(dimethylamino)aziridin-1-yl]-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CC2N(C)C)cc1I
InChIInChI=1S/C19H19F3IN3O/c1-11-4-5-12(8-14(11)23)18(27)24-15-9-13(19(20,21)22)6-7-16(15)26-10-17(26)25(2)3/h4-9,17H,10H2,1-3H3,(H,24,27)
InChIKeyZVFCXYRNNLUPLL-UHFFFAOYSA-N
XLogP4.58
TPSA35.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.28
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)aziridin-1-yl]-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide?
The IUPAC name of N-[2-[2-(dimethylamino)aziridin-1-yl]-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide (CID 139541452) is N-[2-[2-(dimethylamino)aziridin-1-yl]-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide.
What is the SMILES notation for N-[2-[2-(dimethylamino)aziridin-1-yl]-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide?
The canonical SMILES for N-[2-[2-(dimethylamino)aziridin-1-yl]-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CC2N(C)C)cc1I.
What is the InChIKey of N-[2-[2-(dimethylamino)aziridin-1-yl]-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide?
The InChIKey is ZVFCXYRNNLUPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3IN3O/c1-11-4-5-12(8-14(11)23)18(27)24-15-9-13(19(20,21)22)6-7-16(15)26-10-17(26)25(2)3/h4-9,17H,10H2,1-3H3,(H,24,27).
What are the key properties of N-[2-[2-(dimethylamino)aziridin-1-yl]-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide?
N-[2-[2-(dimethylamino)aziridin-1-yl]-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide has a molecular weight of 489.28 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)aziridin-1-yl]-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide is sourced from PubChem (CID 139541452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).