(E,4E)-N-[1-[(Z)-[(Z)-2-fluoro-3-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)but-2-enylidene]amino]ethenyl]-4-[4-methylidene-1-[(1-methylpiperidin-4-yl)methyl]piperidin-3-ylidene]but-2-en-2-amine

C34H46F2N6 — CID 145195955

IUPAC(E,4E)-N-[1-[(Z)-[(Z)-2-fluoro-3-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)but-2-enylidene]amino]ethenyl]-4-[4-methylidene-1-[(1-methylpiperidin-4-yl)methyl]piperidin-3-ylidene]but-2-en-2-amine
SMILESC=C(/N=C\C(F)=C(/C)c1cc(F)c2nc(C)n(C(C)C)c2c1)N/C(C)=C/C=C1/CN(CC2CCN(C)CC2)CCC1=C
InChIInChI=1S/C34H46F2N6/c1-22(2)42-27(7)39-34-31(35)17-30(18-33(34)42)25(5)32(36)19-37-26(6)38-24(4)9-10-29-21-41(16-11-23(29)3)20-28-12-14-40(8)15-13-28/h9-10,17-19,22,28,38H,3,6,11-16,20-21H2,1-2,4-5,7-8H3/b24-9+,29-10-,32-25-,37-19-
InChIKeyUTFZOZHAWREWNQ-SLUQWXLVSA-N
MW576.78 g/mol
LogP7.33
Rot. Bonds9

About (E,4E)-N-[1-[(Z)-[(Z)-2-fluoro-3-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)but-2-enylidene]amino]ethenyl]-4-[4-methylidene-1-[(1-methylpiperidin-4-yl)methyl]piperidin-3-ylidene]but-2-en-2-amine

(E,4E)-N-[1-[(Z)-[(Z)-2-fluoro-3-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)but-2-enylidene]amino]ethenyl]-4-[4-methylidene-1-[(1-methylpiperidin-4-yl)methyl]piperidin-3-ylidene]but-2-en-2-amine (PubChem CID 145195955) has the molecular formula C34H46F2N6 and a molecular weight of 576.78 g/mol. Its IUPAC name is (E,4E)-N-[1-[(Z)-[(Z)-2-fluoro-3-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)but-2-enylidene]amino]ethenyl]-4-[4-methylidene-1-[(1-methylpiperidin-4-yl)methyl]piperidin-3-ylidene]but-2-en-2-amine.

Molecular Properties

Compound Name(E,4E)-N-[1-[(Z)-[(Z)-2-fluoro-3-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)but-2-enylidene]amino]ethenyl]-4-[4-methylidene-1-[(1-methylpiperidin-4-yl)methyl]piperidin-3-ylidene]but-2-en-2-amine
PubChem CID145195955
Molecular FormulaC34H46F2N6
Molecular Weight576.78 g/mol
Exact Mass576.38
IUPAC Name(E,4E)-N-[1-[(Z)-[(Z)-2-fluoro-3-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)but-2-enylidene]amino]ethenyl]-4-[4-methylidene-1-[(1-methylpiperidin-4-yl)methyl]piperidin-3-ylidene]but-2-en-2-amine
SMILESC=C(/N=C\C(F)=C(/C)c1cc(F)c2nc(C)n(C(C)C)c2c1)N/C(C)=C/C=C1/CN(CC2CCN(C)CC2)CCC1=C
InChIInChI=1S/C34H46F2N6/c1-22(2)42-27(7)39-34-31(35)17-30(18-33(34)42)25(5)32(36)19-37-26(6)38-24(4)9-10-29-21-41(16-11-23(29)3)20-28-12-14-40(8)15-13-28/h9-10,17-19,22,28,38H,3,6,11-16,20-21H2,1-2,4-5,7-8H3/b24-9+,29-10-,32-25-,37-19-
InChIKeyUTFZOZHAWREWNQ-SLUQWXLVSA-N
XLogP7.33
TPSA48.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.78
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,4E)-N-[1-[(Z)-[(Z)-2-fluoro-3-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)but-2-enylidene]amino]ethenyl]-4-[4-methylidene-1-[(1-methylpiperidin-4-yl)methyl]piperidin-3-ylidene]but-2-en-2-amine?
The IUPAC name of (E,4E)-N-[1-[(Z)-[(Z)-2-fluoro-3-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)but-2-enylidene]amino]ethenyl]-4-[4-methylidene-1-[(1-methylpiperidin-4-yl)methyl]piperidin-3-ylidene]but-2-en-2-amine (CID 145195955) is (E,4E)-N-[1-[(Z)-[(Z)-2-fluoro-3-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)but-2-enylidene]amino]ethenyl]-4-[4-methylidene-1-[(1-methylpiperidin-4-yl)methyl]piperidin-3-ylidene]but-2-en-2-amine.
What is the SMILES notation for (E,4E)-N-[1-[(Z)-[(Z)-2-fluoro-3-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)but-2-enylidene]amino]ethenyl]-4-[4-methylidene-1-[(1-methylpiperidin-4-yl)methyl]piperidin-3-ylidene]but-2-en-2-amine?
The canonical SMILES for (E,4E)-N-[1-[(Z)-[(Z)-2-fluoro-3-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)but-2-enylidene]amino]ethenyl]-4-[4-methylidene-1-[(1-methylpiperidin-4-yl)methyl]piperidin-3-ylidene]but-2-en-2-amine is C=C(/N=C\C(F)=C(/C)c1cc(F)c2nc(C)n(C(C)C)c2c1)N/C(C)=C/C=C1/CN(CC2CCN(C)CC2)CCC1=C.
What is the InChIKey of (E,4E)-N-[1-[(Z)-[(Z)-2-fluoro-3-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)but-2-enylidene]amino]ethenyl]-4-[4-methylidene-1-[(1-methylpiperidin-4-yl)methyl]piperidin-3-ylidene]but-2-en-2-amine?
The InChIKey is UTFZOZHAWREWNQ-SLUQWXLVSA-N. The full InChI is InChI=1S/C34H46F2N6/c1-22(2)42-27(7)39-34-31(35)17-30(18-33(34)42)25(5)32(36)19-37-26(6)38-24(4)9-10-29-21-41(16-11-23(29)3)20-28-12-14-40(8)15-13-28/h9-10,17-19,22,28,38H,3,6,11-16,20-21H2,1-2,4-5,7-8H3/b24-9+,29-10-,32-25-,37-19-.
What are the key properties of (E,4E)-N-[1-[(Z)-[(Z)-2-fluoro-3-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)but-2-enylidene]amino]ethenyl]-4-[4-methylidene-1-[(1-methylpiperidin-4-yl)methyl]piperidin-3-ylidene]but-2-en-2-amine?
(E,4E)-N-[1-[(Z)-[(Z)-2-fluoro-3-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)but-2-enylidene]amino]ethenyl]-4-[4-methylidene-1-[(1-methylpiperidin-4-yl)methyl]piperidin-3-ylidene]but-2-en-2-amine has a molecular weight of 576.78 g/mol, XLogP of 7.33, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4E)-N-[1-[(Z)-[(Z)-2-fluoro-3-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)but-2-enylidene]amino]ethenyl]-4-[4-methylidene-1-[(1-methylpiperidin-4-yl)methyl]piperidin-3-ylidene]but-2-en-2-amine is sourced from PubChem (CID 145195955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).