2-(2-cyclopropyl-2-oxoethyl)-N-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]ethyl]pyridine-4-carboxamide

C21H19F5N2O3 — CID 158844904

IUPAC2-(2-cyclopropyl-2-oxoethyl)-N-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]ethyl]pyridine-4-carboxamide
SMILESCC(NC(=O)c1ccnc(CC(=O)C2CC2)c1)c1ccc(OC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C21H19F5N2O3/c1-12(13-4-6-17(7-5-13)31-21(25,26)20(22,23)24)28-19(30)15-8-9-27-16(10-15)11-18(29)14-2-3-14/h4-10,12,14H,2-3,11H2,1H3,(H,28,30)
InChIKeyIYRVTYWWWUHWSK-UHFFFAOYSA-N
MW442.38 g/mol
LogP4.63
Rot. Bonds8

About 2-(2-cyclopropyl-2-oxoethyl)-N-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]ethyl]pyridine-4-carboxamide

2-(2-cyclopropyl-2-oxoethyl)-N-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]ethyl]pyridine-4-carboxamide (PubChem CID 158844904) has the molecular formula C21H19F5N2O3 and a molecular weight of 442.38 g/mol. Its IUPAC name is 2-(2-cyclopropyl-2-oxoethyl)-N-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]ethyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(2-cyclopropyl-2-oxoethyl)-N-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]ethyl]pyridine-4-carboxamide
PubChem CID158844904
Molecular FormulaC21H19F5N2O3
Molecular Weight442.38 g/mol
Exact Mass442.13
IUPAC Name2-(2-cyclopropyl-2-oxoethyl)-N-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]ethyl]pyridine-4-carboxamide
SMILESCC(NC(=O)c1ccnc(CC(=O)C2CC2)c1)c1ccc(OC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C21H19F5N2O3/c1-12(13-4-6-17(7-5-13)31-21(25,26)20(22,23)24)28-19(30)15-8-9-27-16(10-15)11-18(29)14-2-3-14/h4-10,12,14H,2-3,11H2,1H3,(H,28,30)
InChIKeyIYRVTYWWWUHWSK-UHFFFAOYSA-N
XLogP4.63
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.38
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-cyclopropyl-2-oxoethyl)-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide
CID 149045512
2-(2-cyclopropyl-2-oxoethyl)-6-methyl-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-4-carboxamide
CID 159988317
N-[1-[2-(2-cyclopropyl-2-oxoethyl)-4-pyridinyl]ethyl]-6-methyl-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 149459671
2-(3-methyl-2-oxobutyl)-N-[1-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide
CID 161116148
2-(2-cyclopropyl-2-oxoethyl)-N-[[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]methyl]pyridine-4-carboxamide
CID 158894130
2-(2-cyclopropyl-2-oxoethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 149457957
2-(cyclopropanecarbonylamino)-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide
CID 67511192
2-(2-oxopentyl)-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide
CID 158848716
tert-butylazanide;N-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]ethyl]pyrazine-2-carboxamide
CID 162260184
N-[1-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]-2-(2-oxopropyl)pyridine-4-carboxamide
CID 158051254
2-(aminomethyl)-N-[(1S)-1-phenylethyl]pyridine-4-carboxamide
CID 114326595
N-[1-(4-chlorophenyl)ethyl]-2-fluoropyridine-4-carboxamide
CID 61293078

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropyl-2-oxoethyl)-N-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]ethyl]pyridine-4-carboxamide?
The IUPAC name of 2-(2-cyclopropyl-2-oxoethyl)-N-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]ethyl]pyridine-4-carboxamide (CID 158844904) is 2-(2-cyclopropyl-2-oxoethyl)-N-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]ethyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(2-cyclopropyl-2-oxoethyl)-N-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]ethyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(2-cyclopropyl-2-oxoethyl)-N-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]ethyl]pyridine-4-carboxamide is CC(NC(=O)c1ccnc(CC(=O)C2CC2)c1)c1ccc(OC(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 2-(2-cyclopropyl-2-oxoethyl)-N-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]ethyl]pyridine-4-carboxamide?
The InChIKey is IYRVTYWWWUHWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F5N2O3/c1-12(13-4-6-17(7-5-13)31-21(25,26)20(22,23)24)28-19(30)15-8-9-27-16(10-15)11-18(29)14-2-3-14/h4-10,12,14H,2-3,11H2,1H3,(H,28,30).
What are the key properties of 2-(2-cyclopropyl-2-oxoethyl)-N-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]ethyl]pyridine-4-carboxamide?
2-(2-cyclopropyl-2-oxoethyl)-N-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]ethyl]pyridine-4-carboxamide has a molecular weight of 442.38 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropyl-2-oxoethyl)-N-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]ethyl]pyridine-4-carboxamide is sourced from PubChem (CID 158844904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).