N-[2-acetamido-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-iodothiophene-2-carboxamide

C15H12ClF3IN3O2S — CID 66798431

IUPACN-[2-acetamido-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-iodothiophene-2-carboxamide
SMILESCC(=O)NC(CNC(=O)c1sccc1I)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H12ClF3IN3O2S/c1-7(24)23-11(6-22-14(25)13-10(20)2-3-26-13)12-9(16)4-8(5-21-12)15(17,18)19/h2-5,11H,6H2,1H3,(H,22,25)(H,23,24)
InChIKeyPOVGSQCRRCXNSS-UHFFFAOYSA-N
MW517.70 g/mol
LogP4.03
Rot. Bonds5

About N-[2-acetamido-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-iodothiophene-2-carboxamide

N-[2-acetamido-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-iodothiophene-2-carboxamide (PubChem CID 66798431) has the molecular formula C15H12ClF3IN3O2S and a molecular weight of 517.70 g/mol. Its IUPAC name is N-[2-acetamido-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-iodothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-acetamido-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-iodothiophene-2-carboxamide
PubChem CID66798431
Molecular FormulaC15H12ClF3IN3O2S
Molecular Weight517.70 g/mol
Exact Mass516.93
IUPAC NameN-[2-acetamido-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-iodothiophene-2-carboxamide
SMILESCC(=O)NC(CNC(=O)c1sccc1I)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H12ClF3IN3O2S/c1-7(24)23-11(6-22-14(25)13-10(20)2-3-26-13)12-9(16)4-8(5-21-12)15(17,18)19/h2-5,11H,6H2,1H3,(H,22,25)(H,23,24)
InChIKeyPOVGSQCRRCXNSS-UHFFFAOYSA-N
XLogP4.03
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.70
LogP ≤ 54.03
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-acetamido-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-iodothiophene-2-carboxamide?
The IUPAC name of N-[2-acetamido-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-iodothiophene-2-carboxamide (CID 66798431) is N-[2-acetamido-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-iodothiophene-2-carboxamide.
What is the SMILES notation for N-[2-acetamido-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-iodothiophene-2-carboxamide?
The canonical SMILES for N-[2-acetamido-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-iodothiophene-2-carboxamide is CC(=O)NC(CNC(=O)c1sccc1I)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-[2-acetamido-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-iodothiophene-2-carboxamide?
The InChIKey is POVGSQCRRCXNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3IN3O2S/c1-7(24)23-11(6-22-14(25)13-10(20)2-3-26-13)12-9(16)4-8(5-21-12)15(17,18)19/h2-5,11H,6H2,1H3,(H,22,25)(H,23,24).
What are the key properties of N-[2-acetamido-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-iodothiophene-2-carboxamide?
N-[2-acetamido-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-iodothiophene-2-carboxamide has a molecular weight of 517.70 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-acetamido-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-iodothiophene-2-carboxamide is sourced from PubChem (CID 66798431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).