(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

C16H16F6N4O5 — CID 160509885

IUPAC(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
SMILESCc1cc(NCCNC(=O)/C=C/C(F)(F)F)ncc1[N+](=O)[O-].O=C(O)/C=C/C(F)(F)F
InChIInChI=1S/C12H13F3N4O3.C4H3F3O2/c1-8-6-10(18-7-9(8)19(21)22)16-4-5-17-11(20)2-3-12(13,14)15;5-4(6,7)2-1-3(8)9/h2-3,6-7H,4-5H2,1H3,(H,16,18)(H,17,20);1-2H,(H,8,9)/b3-2+;2-1+
InChIKeyQSXGZNBMUSFELR-NUMLHYQUSA-N
MW458.32 g/mol
LogP3.13
Rot. Bonds7

About (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

(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 (PubChem CID 160509885) has the molecular formula C16H16F6N4O5 and a molecular weight of 458.32 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160509885
Molecular FormulaC16H16F6N4O5
Molecular Weight458.32 g/mol
Exact Mass458.10
IUPAC Name(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
SMILESCc1cc(NCCNC(=O)/C=C/C(F)(F)F)ncc1[N+](=O)[O-].O=C(O)/C=C/C(F)(F)F
InChIInChI=1S/C12H13F3N4O3.C4H3F3O2/c1-8-6-10(18-7-9(8)19(21)22)16-4-5-17-11(20)2-3-12(13,14)15;5-4(6,7)2-1-3(8)9/h2-3,6-7H,4-5H2,1H3,(H,16,18)(H,17,20);1-2H,(H,8,9)/b3-2+;2-1+
InChIKeyQSXGZNBMUSFELR-NUMLHYQUSA-N
XLogP3.13
TPSA134.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.32
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

2-[2-[(4-methyl-5-nitro-2-pyridinyl)amino]ethoxy]acetic acid
CID 79457851
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CID 107302588
N-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]-N-(2,2,2-trifluoroethyl)acetamide
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4,4,5,5,5-pentafluoro-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]pent-2-enamide
CID 123620341
N-ethyl-N'-(4-methyl-5-nitro-2-pyridinyl)propane-1,3-diamine
CID 79176524
N-(2-methoxyethyl)-2-[(4-methyl-5-nitro-2-pyridinyl)amino]acetamide
CID 112696061
4-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-5-nitropyridin-2-amine
CID 79176492
5-methyl-4-nitro-N-(3,3,3-trifluoropropyl)pyridin-2-amine
CID 83267804
N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-5-nitropyridin-2-amine
CID 79175854
1-(4-acetylpiperazin-1-yl)-3-[(4-methyl-5-nitro-2-pyridinyl)amino]propan-1-one
CID 133329825
3-fluoro-N-[3-[(4-methyl-5-nitro-2-pyridinyl)amino]propyl]benzamide
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N-(2-methoxy-2-methylpropyl)-4-methyl-5-nitropyridin-2-amine
CID 115669177

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(NCCNC(=O)/C=C/C(F)(F)F)ncc1[N+](=O)[O-].O=C(O)/C=C/C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is QSXGZNBMUSFELR-NUMLHYQUSA-N. The full InChI is InChI=1S/C12H13F3N4O3.C4H3F3O2/c1-8-6-10(18-7-9(8)19(21)22)16-4-5-17-11(20)2-3-12(13,14)15;5-4(6,7)2-1-3(8)9/h2-3,6-7H,4-5H2,1H3,(H,16,18)(H,17,20);1-2H,(H,8,9)/b3-2+;2-1+.
What are the key properties of (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?
(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 has a molecular weight of 458.32 g/mol, XLogP of 3.13, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160509885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).