3-iodo-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)benzamide;hydrochloride

C13H15ClF3IN2O — CID 119512777

IUPAC3-iodo-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)benzamide;hydrochloride
SMILESCl.O=C(NCC1CCCN1)c1cc(I)cc(C(F)(F)F)c1
InChIInChI=1S/C13H14F3IN2O.ClH/c14-13(15,16)9-4-8(5-10(17)6-9)12(20)19-7-11-2-1-3-18-11;/h4-6,11,18H,1-3,7H2,(H,19,20);1H
InChIKeyRVZGGEWJHAIRDW-UHFFFAOYSA-N
MW434.63 g/mol
LogP3.21
Rot. Bonds3

About 3-iodo-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)benzamide;hydrochloride

3-iodo-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)benzamide;hydrochloride (PubChem CID 119512777) has the molecular formula C13H15ClF3IN2O and a molecular weight of 434.63 g/mol. Its IUPAC name is 3-iodo-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name3-iodo-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)benzamide;hydrochloride
PubChem CID119512777
Molecular FormulaC13H15ClF3IN2O
Molecular Weight434.63 g/mol
Exact Mass433.99
IUPAC Name3-iodo-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)benzamide;hydrochloride
SMILESCl.O=C(NCC1CCCN1)c1cc(I)cc(C(F)(F)F)c1
InChIInChI=1S/C13H14F3IN2O.ClH/c14-13(15,16)9-4-8(5-10(17)6-9)12(20)19-7-11-2-1-3-18-11;/h4-6,11,18H,1-3,7H2,(H,19,20);1H
InChIKeyRVZGGEWJHAIRDW-UHFFFAOYSA-N
XLogP3.21
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.63
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-iodo-N-[(1-methylpiperidin-4-yl)methyl]-5-(trifluoromethyl)benzamide
CID 86886749
3-iodo-N-piperidin-4-yl-5-(trifluoromethyl)benzamide;hydrochloride
CID 119388602
N-(piperidin-3-ylmethyl)-3,5-bis(trifluoromethyl)benzamide
CID 119461836
4,5-difluoro-2-iodo-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119510964
N-(2-aminoethyl)-3-iodo-5-(trifluoromethyl)benzamide
CID 119384158
N-(pyrrolidin-2-ylmethyl)-1H-pyrrole-3-carboxamide
CID 83619395
N-[[(2R)-pyrrolidin-2-yl]methyl]-2-(trifluoromethyl)benzamide;hydrochloride
CID 175666321
3-chloro-4-iodo-N-(pyrrolidin-2-ylmethyl)benzamide
CID 103806363
2,2,2-trifluoro-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride
CID 87470013
3-[[3-iodo-5-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 119177398
4,5-difluoro-2-iodo-N-(pyrrolidin-2-ylmethyl)benzamide
CID 119510965
N-(pyrrolidin-2-ylmethyl)naphthalene-2-carboxamide;hydrochloride
CID 119514272

Frequently Asked Questions

What is the IUPAC name of 3-iodo-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)benzamide;hydrochloride?
The IUPAC name of 3-iodo-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)benzamide;hydrochloride (CID 119512777) is 3-iodo-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)benzamide;hydrochloride.
What is the SMILES notation for 3-iodo-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)benzamide;hydrochloride?
The canonical SMILES for 3-iodo-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)benzamide;hydrochloride is Cl.O=C(NCC1CCCN1)c1cc(I)cc(C(F)(F)F)c1.
What is the InChIKey of 3-iodo-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)benzamide;hydrochloride?
The InChIKey is RVZGGEWJHAIRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3IN2O.ClH/c14-13(15,16)9-4-8(5-10(17)6-9)12(20)19-7-11-2-1-3-18-11;/h4-6,11,18H,1-3,7H2,(H,19,20);1H.
What are the key properties of 3-iodo-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)benzamide;hydrochloride?
3-iodo-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)benzamide;hydrochloride has a molecular weight of 434.63 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)benzamide;hydrochloride is sourced from PubChem (CID 119512777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).