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

C21H25ClF3IN2O — CID 159489512

IUPACN-[2-[1-(dimethylamino)-2-methylpropan-2-yl]-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide;hydrochloride
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2C(C)(C)CN(C)C)cc1I.Cl
InChIInChI=1S/C21H24F3IN2O.ClH/c1-13-6-7-14(10-17(13)25)19(28)26-18-11-15(21(22,23)24)8-9-16(18)20(2,3)12-27(4)5;/h6-11H,12H2,1-5H3,(H,26,28);1H
InChIKeyIKPKWTBQCWWHQW-UHFFFAOYSA-N
MW540.80 g/mol
LogP6.13
Rot. Bonds5

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

N-[2-[1-(dimethylamino)-2-methylpropan-2-yl]-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide;hydrochloride (PubChem CID 159489512) has the molecular formula C21H25ClF3IN2O and a molecular weight of 540.80 g/mol. Its IUPAC name is N-[2-[1-(dimethylamino)-2-methylpropan-2-yl]-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[1-(dimethylamino)-2-methylpropan-2-yl]-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide;hydrochloride
PubChem CID159489512
Molecular FormulaC21H25ClF3IN2O
Molecular Weight540.80 g/mol
Exact Mass540.07
IUPAC NameN-[2-[1-(dimethylamino)-2-methylpropan-2-yl]-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide;hydrochloride
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2C(C)(C)CN(C)C)cc1I.Cl
InChIInChI=1S/C21H24F3IN2O.ClH/c1-13-6-7-14(10-17(13)25)19(28)26-18-11-15(21(22,23)24)8-9-16(18)20(2,3)12-27(4)5;/h6-11H,12H2,1-5H3,(H,26,28);1H
InChIKeyIKPKWTBQCWWHQW-UHFFFAOYSA-N
XLogP6.13
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.80
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[1-(dimethylamino)-2-methylpropan-2-yl]-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide;hydrochloride?
The IUPAC name of N-[2-[1-(dimethylamino)-2-methylpropan-2-yl]-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide;hydrochloride (CID 159489512) is N-[2-[1-(dimethylamino)-2-methylpropan-2-yl]-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide;hydrochloride.
What is the SMILES notation for N-[2-[1-(dimethylamino)-2-methylpropan-2-yl]-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide;hydrochloride?
The canonical SMILES for N-[2-[1-(dimethylamino)-2-methylpropan-2-yl]-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide;hydrochloride is Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2C(C)(C)CN(C)C)cc1I.Cl.
What is the InChIKey of N-[2-[1-(dimethylamino)-2-methylpropan-2-yl]-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide;hydrochloride?
The InChIKey is IKPKWTBQCWWHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3IN2O.ClH/c1-13-6-7-14(10-17(13)25)19(28)26-18-11-15(21(22,23)24)8-9-16(18)20(2,3)12-27(4)5;/h6-11H,12H2,1-5H3,(H,26,28);1H.
What are the key properties of N-[2-[1-(dimethylamino)-2-methylpropan-2-yl]-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide;hydrochloride?
N-[2-[1-(dimethylamino)-2-methylpropan-2-yl]-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide;hydrochloride has a molecular weight of 540.80 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(dimethylamino)-2-methylpropan-2-yl]-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide;hydrochloride is sourced from PubChem (CID 159489512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).