N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-iodobenzamide;N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-(trifluoromethyl)benzamide

C31H22Cl2F9IN4O2 — CID 87444855

IUPACN-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-iodobenzamide;N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-(trifluoromethyl)benzamide
SMILESO=C(NCCc1ncc(C(F)(F)F)cc1Cl)c1ccccc1C(F)(F)F.O=C(NCCc1ncc(C(F)(F)F)cc1Cl)c1ccccc1I
InChIInChI=1S/C16H11ClF6N2O.C15H11ClF3IN2O/c17-12-7-9(15(18,19)20)8-25-13(12)5-6-24-14(26)10-3-1-2-4-11(10)16(21,22)23;16-11-7-9(15(17,18)19)8-22-13(11)5-6-21-14(23)10-3-1-2-4-12(10)20/h1-4,7-8H,5-6H2,(H,24,26);1-4,7-8H,5-6H2,(H,21,23)
InChIKeyRMDPQBFTQUPCMG-UHFFFAOYSA-N
MW851.33 g/mol
LogP9.08
Rot. Bonds8

About N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-iodobenzamide;N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-(trifluoromethyl)benzamide

N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-iodobenzamide;N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-(trifluoromethyl)benzamide (PubChem CID 87444855) has the molecular formula C31H22Cl2F9IN4O2 and a molecular weight of 851.33 g/mol. Its IUPAC name is N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-iodobenzamide;N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-iodobenzamide;N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-(trifluoromethyl)benzamide
PubChem CID87444855
Molecular FormulaC31H22Cl2F9IN4O2
Molecular Weight851.33 g/mol
Exact Mass850.00
IUPAC NameN-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-iodobenzamide;N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-(trifluoromethyl)benzamide
SMILESO=C(NCCc1ncc(C(F)(F)F)cc1Cl)c1ccccc1C(F)(F)F.O=C(NCCc1ncc(C(F)(F)F)cc1Cl)c1ccccc1I
InChIInChI=1S/C16H11ClF6N2O.C15H11ClF3IN2O/c17-12-7-9(15(18,19)20)8-25-13(12)5-6-24-14(26)10-3-1-2-4-11(10)16(21,22)23;16-11-7-9(15(17,18)19)8-22-13(11)5-6-21-14(23)10-3-1-2-4-12(10)20/h1-4,7-8H,5-6H2,(H,24,26);1-4,7-8H,5-6H2,(H,21,23)
InChIKeyRMDPQBFTQUPCMG-UHFFFAOYSA-N
XLogP9.08
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.33
LogP ≤ 59.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-iodobenzamide;N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-iodobenzamide;N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-(trifluoromethyl)benzamide (CID 87444855) is N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-iodobenzamide;N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-iodobenzamide;N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-iodobenzamide;N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-(trifluoromethyl)benzamide is O=C(NCCc1ncc(C(F)(F)F)cc1Cl)c1ccccc1C(F)(F)F.O=C(NCCc1ncc(C(F)(F)F)cc1Cl)c1ccccc1I.
What is the InChIKey of N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-iodobenzamide;N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-(trifluoromethyl)benzamide?
The InChIKey is RMDPQBFTQUPCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF6N2O.C15H11ClF3IN2O/c17-12-7-9(15(18,19)20)8-25-13(12)5-6-24-14(26)10-3-1-2-4-11(10)16(21,22)23;16-11-7-9(15(17,18)19)8-22-13(11)5-6-21-14(23)10-3-1-2-4-12(10)20/h1-4,7-8H,5-6H2,(H,24,26);1-4,7-8H,5-6H2,(H,21,23).
What are the key properties of N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-iodobenzamide;N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-(trifluoromethyl)benzamide?
N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-iodobenzamide;N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-(trifluoromethyl)benzamide has a molecular weight of 851.33 g/mol, XLogP of 9.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-iodobenzamide;N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 87444855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).