N-[2-[3-(dimethylamino)propyl-methylamino]-4-methyl-3-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide

C22H27F3IN3O — CID 162552226

IUPACN-[2-[3-(dimethylamino)propyl-methylamino]-4-methyl-3-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(C)c(C(F)(F)F)c2N(C)CCCN(C)C)cc1I
InChIInChI=1S/C22H27F3IN3O/c1-14-7-9-16(13-17(14)26)21(30)27-18-10-8-15(2)19(22(23,24)25)20(18)29(5)12-6-11-28(3)4/h7-10,13H,6,11-12H2,1-5H3,(H,27,30)
InChIKeyWDIPOAKEACPYIS-UHFFFAOYSA-N
MW533.38 g/mol
LogP5.57
Rot. Bonds7

About N-[2-[3-(dimethylamino)propyl-methylamino]-4-methyl-3-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide

N-[2-[3-(dimethylamino)propyl-methylamino]-4-methyl-3-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide (PubChem CID 162552226) has the molecular formula C22H27F3IN3O and a molecular weight of 533.38 g/mol. Its IUPAC name is N-[2-[3-(dimethylamino)propyl-methylamino]-4-methyl-3-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[3-(dimethylamino)propyl-methylamino]-4-methyl-3-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide
PubChem CID162552226
Molecular FormulaC22H27F3IN3O
Molecular Weight533.38 g/mol
Exact Mass533.12
IUPAC NameN-[2-[3-(dimethylamino)propyl-methylamino]-4-methyl-3-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(C)c(C(F)(F)F)c2N(C)CCCN(C)C)cc1I
InChIInChI=1S/C22H27F3IN3O/c1-14-7-9-16(13-17(14)26)21(30)27-18-10-8-15(2)19(22(23,24)25)20(18)29(5)12-6-11-28(3)4/h7-10,13H,6,11-12H2,1-5H3,(H,27,30)
InChIKeyWDIPOAKEACPYIS-UHFFFAOYSA-N
XLogP5.57
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.38
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(dimethylamino)propyl-methylamino]-4-methyl-3-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide?
The IUPAC name of N-[2-[3-(dimethylamino)propyl-methylamino]-4-methyl-3-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide (CID 162552226) is N-[2-[3-(dimethylamino)propyl-methylamino]-4-methyl-3-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide.
What is the SMILES notation for N-[2-[3-(dimethylamino)propyl-methylamino]-4-methyl-3-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide?
The canonical SMILES for N-[2-[3-(dimethylamino)propyl-methylamino]-4-methyl-3-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(C)c(C(F)(F)F)c2N(C)CCCN(C)C)cc1I.
What is the InChIKey of N-[2-[3-(dimethylamino)propyl-methylamino]-4-methyl-3-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide?
The InChIKey is WDIPOAKEACPYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3IN3O/c1-14-7-9-16(13-17(14)26)21(30)27-18-10-8-15(2)19(22(23,24)25)20(18)29(5)12-6-11-28(3)4/h7-10,13H,6,11-12H2,1-5H3,(H,27,30).
What are the key properties of N-[2-[3-(dimethylamino)propyl-methylamino]-4-methyl-3-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide?
N-[2-[3-(dimethylamino)propyl-methylamino]-4-methyl-3-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide has a molecular weight of 533.38 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(dimethylamino)propyl-methylamino]-4-methyl-3-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide is sourced from PubChem (CID 162552226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).