N-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]ethyl]-2-(propanoylamino)pyridine-4-carboxamide

C17H18F5N3O3S — CID 142503798

IUPACN-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]ethyl]-2-(propanoylamino)pyridine-4-carboxamide
SMILESCCC(=O)Nc1cc(C(=O)NCCOc2ccc(S(F)(F)(F)(F)F)cc2)ccn1
InChIInChI=1S/C17H18F5N3O3S/c1-2-16(26)25-15-11-12(7-8-23-15)17(27)24-9-10-28-13-3-5-14(6-4-13)29(18,19,20,21)22/h3-8,11H,2,9-10H2,1H3,(H,24,27)(H,23,25,26)
InChIKeySFGVTQYGEIRCCX-UHFFFAOYSA-N
MW439.41 g/mol
LogP4.90
Rot. Bonds8

About N-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]ethyl]-2-(propanoylamino)pyridine-4-carboxamide

N-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]ethyl]-2-(propanoylamino)pyridine-4-carboxamide (PubChem CID 142503798) has the molecular formula C17H18F5N3O3S and a molecular weight of 439.41 g/mol. Its IUPAC name is N-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]ethyl]-2-(propanoylamino)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]ethyl]-2-(propanoylamino)pyridine-4-carboxamide
PubChem CID142503798
Molecular FormulaC17H18F5N3O3S
Molecular Weight439.41 g/mol
Exact Mass439.10
IUPAC NameN-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]ethyl]-2-(propanoylamino)pyridine-4-carboxamide
SMILESCCC(=O)Nc1cc(C(=O)NCCOc2ccc(S(F)(F)(F)(F)F)cc2)ccn1
InChIInChI=1S/C17H18F5N3O3S/c1-2-16(26)25-15-11-12(7-8-23-15)17(27)24-9-10-28-13-3-5-14(6-4-13)29(18,19,20,21)22/h3-8,11H,2,9-10H2,1H3,(H,24,27)(H,23,25,26)
InChIKeySFGVTQYGEIRCCX-UHFFFAOYSA-N
XLogP4.90
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.41
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(cycloheptylamino)-N-[2-(4-methoxyphenoxy)ethyl]pyridine-4-carboxamide
CID 109174903
2-(cyclohexylamino)-N-[2-(4-methoxyphenoxy)ethyl]pyridine-4-carboxamide
CID 109166348
methyl 2-(propanoylamino)pyridine-4-carboxylate
CID 67508364
N-(2-ethoxyethyl)-2-(methylamino)pyridine-4-carboxamide
CID 62185207
2-(2,4-dimethylanilino)-N-[2-(4-methoxyphenoxy)ethyl]pyridine-4-carboxamide
CID 109174915
N-[2-(4-methoxyphenoxy)ethyl]-2-(oxolan-2-ylmethylamino)pyridine-4-carboxamide
CID 109167576
N-[2-[4-chloro-3-(trifluoromethyl)phenoxy]ethyl]-2-methyl-6-(propanoylamino)pyridine-4-carboxamide
CID 142503824
N-[2-(4-methoxyphenoxy)ethyl]pyridine-4-carboxamide
CID 27173434
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-(propanoylamino)pyridine-4-carboxamide
CID 142503793
2-(propanoylamino)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyridine-4-carboxamide
CID 56966803
N-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]ethyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide
CID 142503787
3,4-difluoro-N-[2-(4-fluorophenoxy)ethyl]benzamide
CID 30349624

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]ethyl]-2-(propanoylamino)pyridine-4-carboxamide?
The IUPAC name of N-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]ethyl]-2-(propanoylamino)pyridine-4-carboxamide (CID 142503798) is N-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]ethyl]-2-(propanoylamino)pyridine-4-carboxamide.
What is the SMILES notation for N-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]ethyl]-2-(propanoylamino)pyridine-4-carboxamide?
The canonical SMILES for N-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]ethyl]-2-(propanoylamino)pyridine-4-carboxamide is CCC(=O)Nc1cc(C(=O)NCCOc2ccc(S(F)(F)(F)(F)F)cc2)ccn1.
What is the InChIKey of N-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]ethyl]-2-(propanoylamino)pyridine-4-carboxamide?
The InChIKey is SFGVTQYGEIRCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F5N3O3S/c1-2-16(26)25-15-11-12(7-8-23-15)17(27)24-9-10-28-13-3-5-14(6-4-13)29(18,19,20,21)22/h3-8,11H,2,9-10H2,1H3,(H,24,27)(H,23,25,26).
What are the key properties of N-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]ethyl]-2-(propanoylamino)pyridine-4-carboxamide?
N-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]ethyl]-2-(propanoylamino)pyridine-4-carboxamide has a molecular weight of 439.41 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]ethyl]-2-(propanoylamino)pyridine-4-carboxamide is sourced from PubChem (CID 142503798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).