acetylene;(E)-2-[(E)-3-[4-[1-[(2Z,4E)-5-bromo-3-fluoro-2-methylhexa-2,4-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-chloroprop-1-enyl]-N-methylprop-1-ene-1,3-diamine

C27H44BrClFN5 — CID 143279690

IUPACacetylene;(E)-2-[(E)-3-[4-[1-[(2Z,4E)-5-bromo-3-fluoro-2-methylhexa-2,4-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-chloroprop-1-enyl]-N-methylprop-1-ene-1,3-diamine
SMILESC#C.CCC1CN(C/C(Cl)=C\C(=C/NC)CN)CCN1C1CCN(C/C(C)=C(F)/C=C(\C)Br)CC1
InChIInChI=1S/C25H42BrClFN5.C2H2/c1-5-23-18-32(17-22(27)13-21(14-29)15-30-4)10-11-33(23)24-6-8-31(9-7-24)16-19(2)25(28)12-20(3)26;1-2/h12-13,15,23-24,30H,5-11,14,16-18,29H2,1-4H3;1-2H/b20-12+,21-15+,22-13+,25-19-;
InChIKeyCKHQAYNWXRGRQF-VLEKHTFFSA-N
MW573.04 g/mol
LogP4.82
Rot. Bonds10

About acetylene;(E)-2-[(E)-3-[4-[1-[(2Z,4E)-5-bromo-3-fluoro-2-methylhexa-2,4-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-chloroprop-1-enyl]-N-methylprop-1-ene-1,3-diamine

acetylene;(E)-2-[(E)-3-[4-[1-[(2Z,4E)-5-bromo-3-fluoro-2-methylhexa-2,4-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-chloroprop-1-enyl]-N-methylprop-1-ene-1,3-diamine (PubChem CID 143279690) has the molecular formula C27H44BrClFN5 and a molecular weight of 573.04 g/mol. Its IUPAC name is acetylene;(E)-2-[(E)-3-[4-[1-[(2Z,4E)-5-bromo-3-fluoro-2-methylhexa-2,4-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-chloroprop-1-enyl]-N-methylprop-1-ene-1,3-diamine.

Molecular Properties

Compound Nameacetylene;(E)-2-[(E)-3-[4-[1-[(2Z,4E)-5-bromo-3-fluoro-2-methylhexa-2,4-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-chloroprop-1-enyl]-N-methylprop-1-ene-1,3-diamine
PubChem CID143279690
Molecular FormulaC27H44BrClFN5
Molecular Weight573.04 g/mol
Exact Mass571.25
IUPAC Nameacetylene;(E)-2-[(E)-3-[4-[1-[(2Z,4E)-5-bromo-3-fluoro-2-methylhexa-2,4-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-chloroprop-1-enyl]-N-methylprop-1-ene-1,3-diamine
SMILESC#C.CCC1CN(C/C(Cl)=C\C(=C/NC)CN)CCN1C1CCN(C/C(C)=C(F)/C=C(\C)Br)CC1
InChIInChI=1S/C25H42BrClFN5.C2H2/c1-5-23-18-32(17-22(27)13-21(14-29)15-30-4)10-11-33(23)24-6-8-31(9-7-24)16-19(2)25(28)12-20(3)26;1-2/h12-13,15,23-24,30H,5-11,14,16-18,29H2,1-4H3;1-2H/b20-12+,21-15+,22-13+,25-19-;
InChIKeyCKHQAYNWXRGRQF-VLEKHTFFSA-N
XLogP4.82
TPSA47.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.04
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze acetylene;(E)-2-[(E)-3-[4-[1-[(2Z,4E)-5-bromo-3-fluoro-2-methylhexa-2,4-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-chloroprop-1-enyl]-N-methylprop-1-ene-1,3-diamine with MolForge

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Related Compounds

(E)-2-[(E)-3-[4-[1-[(2Z,4E)-5-bromo-3-fluoro-2-methylhexa-2,4-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-chloroprop-1-enyl]-N-methylprop-1-ene-1,3-diamine
CID 143279691
(1E,3E)-4-chloro-5-[4-[1-[(2Z,3Z,5E)-5-chloro-2-(1-fluoroethylidene)-3-methylhepta-3,5-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-N-ethenyl-2-N-methylpenta-1,3-diene-1,2-diamine
CID 143280113

Frequently Asked Questions

What is the IUPAC name of acetylene;(E)-2-[(E)-3-[4-[1-[(2Z,4E)-5-bromo-3-fluoro-2-methylhexa-2,4-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-chloroprop-1-enyl]-N-methylprop-1-ene-1,3-diamine?
The IUPAC name of acetylene;(E)-2-[(E)-3-[4-[1-[(2Z,4E)-5-bromo-3-fluoro-2-methylhexa-2,4-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-chloroprop-1-enyl]-N-methylprop-1-ene-1,3-diamine (CID 143279690) is acetylene;(E)-2-[(E)-3-[4-[1-[(2Z,4E)-5-bromo-3-fluoro-2-methylhexa-2,4-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-chloroprop-1-enyl]-N-methylprop-1-ene-1,3-diamine.
What is the SMILES notation for acetylene;(E)-2-[(E)-3-[4-[1-[(2Z,4E)-5-bromo-3-fluoro-2-methylhexa-2,4-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-chloroprop-1-enyl]-N-methylprop-1-ene-1,3-diamine?
The canonical SMILES for acetylene;(E)-2-[(E)-3-[4-[1-[(2Z,4E)-5-bromo-3-fluoro-2-methylhexa-2,4-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-chloroprop-1-enyl]-N-methylprop-1-ene-1,3-diamine is C#C.CCC1CN(C/C(Cl)=C\C(=C/NC)CN)CCN1C1CCN(C/C(C)=C(F)/C=C(\C)Br)CC1.
What is the InChIKey of acetylene;(E)-2-[(E)-3-[4-[1-[(2Z,4E)-5-bromo-3-fluoro-2-methylhexa-2,4-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-chloroprop-1-enyl]-N-methylprop-1-ene-1,3-diamine?
The InChIKey is CKHQAYNWXRGRQF-VLEKHTFFSA-N. The full InChI is InChI=1S/C25H42BrClFN5.C2H2/c1-5-23-18-32(17-22(27)13-21(14-29)15-30-4)10-11-33(23)24-6-8-31(9-7-24)16-19(2)25(28)12-20(3)26;1-2/h12-13,15,23-24,30H,5-11,14,16-18,29H2,1-4H3;1-2H/b20-12+,21-15+,22-13+,25-19-;.
What are the key properties of acetylene;(E)-2-[(E)-3-[4-[1-[(2Z,4E)-5-bromo-3-fluoro-2-methylhexa-2,4-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-chloroprop-1-enyl]-N-methylprop-1-ene-1,3-diamine?
acetylene;(E)-2-[(E)-3-[4-[1-[(2Z,4E)-5-bromo-3-fluoro-2-methylhexa-2,4-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-chloroprop-1-enyl]-N-methylprop-1-ene-1,3-diamine has a molecular weight of 573.04 g/mol, XLogP of 4.82, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(E)-2-[(E)-3-[4-[1-[(2Z,4E)-5-bromo-3-fluoro-2-methylhexa-2,4-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-chloroprop-1-enyl]-N-methylprop-1-ene-1,3-diamine is sourced from PubChem (CID 143279690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).