N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,2-difluoro-2-phenylsulfanylacetamide

C16H13ClF5N3OS — CID 2725952

IUPACN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,2-difluoro-2-phenylsulfanylacetamide
SMILESO=C(NCCNc1ncc(C(F)(F)F)cc1Cl)C(F)(F)Sc1ccccc1
InChIInChI=1S/C16H13ClF5N3OS/c17-12-8-10(15(18,19)20)9-25-13(12)23-6-7-24-14(26)16(21,22)27-11-4-2-1-3-5-11/h1-5,8-9H,6-7H2,(H,23,25)(H,24,26)
InChIKeyIJTYFFBYPMOFBV-UHFFFAOYSA-N
MW425.81 g/mol
LogP4.67
Rot. Bonds7

About N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,2-difluoro-2-phenylsulfanylacetamide

N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,2-difluoro-2-phenylsulfanylacetamide (PubChem CID 2725952) has the molecular formula C16H13ClF5N3OS and a molecular weight of 425.81 g/mol. Its IUPAC name is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,2-difluoro-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,2-difluoro-2-phenylsulfanylacetamide
PubChem CID2725952
Molecular FormulaC16H13ClF5N3OS
Molecular Weight425.81 g/mol
Exact Mass425.04
IUPAC NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,2-difluoro-2-phenylsulfanylacetamide
SMILESO=C(NCCNc1ncc(C(F)(F)F)cc1Cl)C(F)(F)Sc1ccccc1
InChIInChI=1S/C16H13ClF5N3OS/c17-12-8-10(15(18,19)20)9-25-13(12)23-6-7-24-14(26)16(21,22)27-11-4-2-1-3-5-11/h1-5,8-9H,6-7H2,(H,23,25)(H,24,26)
InChIKeyIJTYFFBYPMOFBV-UHFFFAOYSA-N
XLogP4.67
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.81
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,2-difluoro-2-phenylsulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,2-difluoro-2-phenylsulfanylacetamide?
The IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,2-difluoro-2-phenylsulfanylacetamide (CID 2725952) is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,2-difluoro-2-phenylsulfanylacetamide.
What is the SMILES notation for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,2-difluoro-2-phenylsulfanylacetamide?
The canonical SMILES for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,2-difluoro-2-phenylsulfanylacetamide is O=C(NCCNc1ncc(C(F)(F)F)cc1Cl)C(F)(F)Sc1ccccc1.
What is the InChIKey of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,2-difluoro-2-phenylsulfanylacetamide?
The InChIKey is IJTYFFBYPMOFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF5N3OS/c17-12-8-10(15(18,19)20)9-25-13(12)23-6-7-24-14(26)16(21,22)27-11-4-2-1-3-5-11/h1-5,8-9H,6-7H2,(H,23,25)(H,24,26).
What are the key properties of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,2-difluoro-2-phenylsulfanylacetamide?
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,2-difluoro-2-phenylsulfanylacetamide has a molecular weight of 425.81 g/mol, XLogP of 4.67, 7 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]amino]ethyl]-2,2-difluoro-2-phenylsulfanylacetamide is sourced from PubChem (CID 2725952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).