4,4,5,5,5-pentafluoro-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]pent-2-enamide

C13H14F5N3O — CID 123620341

IUPAC4,4,5,5,5-pentafluoro-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]pent-2-enamide
SMILESCc1ccnc(NCCNC(=O)C=CC(F)(F)C(F)(F)F)c1
InChIInChI=1S/C13H14F5N3O/c1-9-3-5-19-10(8-9)20-6-7-21-11(22)2-4-12(14,15)13(16,17)18/h2-5,8H,6-7H2,1H3,(H,19,20)(H,21,22)
InChIKeyFSAJVJFSDCDYKR-UHFFFAOYSA-N
MW323.27 g/mol
LogP2.67
Rot. Bonds6

About 4,4,5,5,5-pentafluoro-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]pent-2-enamide

4,4,5,5,5-pentafluoro-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]pent-2-enamide (PubChem CID 123620341) has the molecular formula C13H14F5N3O and a molecular weight of 323.27 g/mol. Its IUPAC name is 4,4,5,5,5-pentafluoro-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]pent-2-enamide.

Molecular Properties

Compound Name4,4,5,5,5-pentafluoro-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]pent-2-enamide
PubChem CID123620341
Molecular FormulaC13H14F5N3O
Molecular Weight323.27 g/mol
Exact Mass323.11
IUPAC Name4,4,5,5,5-pentafluoro-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]pent-2-enamide
SMILESCc1ccnc(NCCNC(=O)C=CC(F)(F)C(F)(F)F)c1
InChIInChI=1S/C13H14F5N3O/c1-9-3-5-19-10(8-9)20-6-7-21-11(22)2-4-12(14,15)13(16,17)18/h2-5,8H,6-7H2,1H3,(H,19,20)(H,21,22)
InChIKeyFSAJVJFSDCDYKR-UHFFFAOYSA-N
XLogP2.67
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]carbamate
CID 115695358
(E)-3-(2-fluorophenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]prop-2-enamide
CID 122288699
(E)-3-(2-methylphenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]prop-2-enamide
CID 122288698
4-[(4-methyl-2-pyridinyl)amino]-N-prop-2-enylbutanamide
CID 162756422
2-(dimethylamino)-2-(3-methylphenyl)-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]acetamide
CID 72858955
2,2,2-trifluoro-N-(4-methyl-2-pyridinyl)acetamide
CID 3568056
3,5-dimethyl-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]imidazole-4-carboxamide
CID 118782921
4-tert-butyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide
CID 122314519
(E)-4,4,4-trifluorobut-2-enoic acid;(E)-4,4,4-trifluoro-N-[2-[(4-methyl-5-nitro-2-pyridinyl)amino]ethyl]but-2-enamide
CID 160509885
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea
CID 122314643
1-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 122314584
2,2-difluoro-3-[(4-methyl-2-pyridinyl)amino]propan-1-ol
CID 104858561

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,5-pentafluoro-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]pent-2-enamide?
The IUPAC name of 4,4,5,5,5-pentafluoro-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]pent-2-enamide (CID 123620341) is 4,4,5,5,5-pentafluoro-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]pent-2-enamide.
What is the SMILES notation for 4,4,5,5,5-pentafluoro-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]pent-2-enamide?
The canonical SMILES for 4,4,5,5,5-pentafluoro-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]pent-2-enamide is Cc1ccnc(NCCNC(=O)C=CC(F)(F)C(F)(F)F)c1.
What is the InChIKey of 4,4,5,5,5-pentafluoro-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]pent-2-enamide?
The InChIKey is FSAJVJFSDCDYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F5N3O/c1-9-3-5-19-10(8-9)20-6-7-21-11(22)2-4-12(14,15)13(16,17)18/h2-5,8H,6-7H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 4,4,5,5,5-pentafluoro-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]pent-2-enamide?
4,4,5,5,5-pentafluoro-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]pent-2-enamide has a molecular weight of 323.27 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,5-pentafluoro-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]pent-2-enamide is sourced from PubChem (CID 123620341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).