2-amino-5-[(Z)-1-[6-(butylaminomethyl)-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]benzenecarboximidoyl fluoride

C27H28F4N4 — CID 134555742

IUPAC2-amino-5-[(Z)-1-[6-(butylaminomethyl)-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]benzenecarboximidoyl fluoride
SMILES[H]/N=C(\F)c1cc(/C(=C(\CC(F)(F)F)c2ccccc2)c2ccc(CNCCCC)nc2)ccc1N
InChIInChI=1S/C27H28F4N4/c1-2-3-13-34-17-21-11-9-20(16-35-21)25(19-10-12-24(32)22(14-19)26(28)33)23(15-27(29,30)31)18-7-5-4-6-8-18/h4-12,14,16,33-34H,2-3,13,15,17,32H2,1H3/b25-23-,33-26-
InChIKeyQALIRYVOWGFLFZ-BITGLEFPSA-N
MW484.54 g/mol
LogP6.76
Rot. Bonds10

About 2-amino-5-[(Z)-1-[6-(butylaminomethyl)-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]benzenecarboximidoyl fluoride

2-amino-5-[(Z)-1-[6-(butylaminomethyl)-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]benzenecarboximidoyl fluoride (PubChem CID 134555742) has the molecular formula C27H28F4N4 and a molecular weight of 484.54 g/mol. Its IUPAC name is 2-amino-5-[(Z)-1-[6-(butylaminomethyl)-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]benzenecarboximidoyl fluoride.

Molecular Properties

Compound Name2-amino-5-[(Z)-1-[6-(butylaminomethyl)-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]benzenecarboximidoyl fluoride
PubChem CID134555742
Molecular FormulaC27H28F4N4
Molecular Weight484.54 g/mol
Exact Mass484.23
IUPAC Name2-amino-5-[(Z)-1-[6-(butylaminomethyl)-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]benzenecarboximidoyl fluoride
SMILES[H]/N=C(\F)c1cc(/C(=C(\CC(F)(F)F)c2ccccc2)c2ccc(CNCCCC)nc2)ccc1N
InChIInChI=1S/C27H28F4N4/c1-2-3-13-34-17-21-11-9-20(16-35-21)25(19-10-12-24(32)22(14-19)26(28)33)23(15-27(29,30)31)18-7-5-4-6-8-18/h4-12,14,16,33-34H,2-3,13,15,17,32H2,1H3/b25-23-,33-26-
InChIKeyQALIRYVOWGFLFZ-BITGLEFPSA-N
XLogP6.76
TPSA74.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.54
LogP ≤ 56.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(Z)-1-[6-(butylaminomethyl)-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]benzenecarboximidoyl fluoride?
The IUPAC name of 2-amino-5-[(Z)-1-[6-(butylaminomethyl)-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]benzenecarboximidoyl fluoride (CID 134555742) is 2-amino-5-[(Z)-1-[6-(butylaminomethyl)-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]benzenecarboximidoyl fluoride.
What is the SMILES notation for 2-amino-5-[(Z)-1-[6-(butylaminomethyl)-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]benzenecarboximidoyl fluoride?
The canonical SMILES for 2-amino-5-[(Z)-1-[6-(butylaminomethyl)-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]benzenecarboximidoyl fluoride is [H]/N=C(\F)c1cc(/C(=C(\CC(F)(F)F)c2ccccc2)c2ccc(CNCCCC)nc2)ccc1N.
What is the InChIKey of 2-amino-5-[(Z)-1-[6-(butylaminomethyl)-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]benzenecarboximidoyl fluoride?
The InChIKey is QALIRYVOWGFLFZ-BITGLEFPSA-N. The full InChI is InChI=1S/C27H28F4N4/c1-2-3-13-34-17-21-11-9-20(16-35-21)25(19-10-12-24(32)22(14-19)26(28)33)23(15-27(29,30)31)18-7-5-4-6-8-18/h4-12,14,16,33-34H,2-3,13,15,17,32H2,1H3/b25-23-,33-26-.
What are the key properties of 2-amino-5-[(Z)-1-[6-(butylaminomethyl)-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]benzenecarboximidoyl fluoride?
2-amino-5-[(Z)-1-[6-(butylaminomethyl)-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]benzenecarboximidoyl fluoride has a molecular weight of 484.54 g/mol, XLogP of 6.76, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(Z)-1-[6-(butylaminomethyl)-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]benzenecarboximidoyl fluoride is sourced from PubChem (CID 134555742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).