2-(difluoromethylsulfanyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-3-carboxamide

C12H13F5N2O2S — CID 86929035

IUPAC2-(difluoromethylsulfanyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-3-carboxamide
SMILESO=C(NCCCOCC(F)(F)F)c1cccnc1SC(F)F
InChIInChI=1S/C12H13F5N2O2S/c13-11(14)22-10-8(3-1-4-19-10)9(20)18-5-2-6-21-7-12(15,16)17/h1,3-4,11H,2,5-7H2,(H,18,20)
InChIKeyULXBKNBYNRNBFV-UHFFFAOYSA-N
MW344.31 g/mol
LogP3.10
Rot. Bonds8

About 2-(difluoromethylsulfanyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-3-carboxamide

2-(difluoromethylsulfanyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-3-carboxamide (PubChem CID 86929035) has the molecular formula C12H13F5N2O2S and a molecular weight of 344.31 g/mol. Its IUPAC name is 2-(difluoromethylsulfanyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(difluoromethylsulfanyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-3-carboxamide
PubChem CID86929035
Molecular FormulaC12H13F5N2O2S
Molecular Weight344.31 g/mol
Exact Mass344.06
IUPAC Name2-(difluoromethylsulfanyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-3-carboxamide
SMILESO=C(NCCCOCC(F)(F)F)c1cccnc1SC(F)F
InChIInChI=1S/C12H13F5N2O2S/c13-11(14)22-10-8(3-1-4-19-10)9(20)18-5-2-6-21-7-12(15,16)17/h1,3-4,11H,2,5-7H2,(H,18,20)
InChIKeyULXBKNBYNRNBFV-UHFFFAOYSA-N
XLogP3.10
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.31
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-bromophenoxy)ethyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide
CID 55976011
2-(difluoromethylsulfanyl)-N-(2-phenylsulfanylethyl)pyridine-3-carboxamide
CID 78810821
2-(difluoromethylsulfanyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 24553021
N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide
CID 78868278
2-(difluoromethylsulfanyl)-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide
CID 78806718
N-(3-propan-2-yloxypropyl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 86926030
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55377637
2-(difluoromethylsulfanyl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]pyridine-3-carboxamide
CID 18113801
2,3-difluoro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide
CID 62865819
2-(difluoromethylsulfanyl)-N'-(1H-pyrrole-2-carbonyl)pyridine-3-carbohydrazide
CID 78813989
2-(difluoromethylsulfanyl)-N-[(1-hydroxycycloheptyl)methyl]pyridine-3-carboxamide
CID 111428733
2-(difluoromethylsulfanyl)-N-[(2-methoxy-4-pyridinyl)methyl]pyridine-3-carboxamide
CID 18167359

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfanyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-3-carboxamide?
The IUPAC name of 2-(difluoromethylsulfanyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-3-carboxamide (CID 86929035) is 2-(difluoromethylsulfanyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(difluoromethylsulfanyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(difluoromethylsulfanyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-3-carboxamide is O=C(NCCCOCC(F)(F)F)c1cccnc1SC(F)F.
What is the InChIKey of 2-(difluoromethylsulfanyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-3-carboxamide?
The InChIKey is ULXBKNBYNRNBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F5N2O2S/c13-11(14)22-10-8(3-1-4-19-10)9(20)18-5-2-6-21-7-12(15,16)17/h1,3-4,11H,2,5-7H2,(H,18,20).
What are the key properties of 2-(difluoromethylsulfanyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-3-carboxamide?
2-(difluoromethylsulfanyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-3-carboxamide has a molecular weight of 344.31 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfanyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-3-carboxamide is sourced from PubChem (CID 86929035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).