1-[4-[4-[[4-(3-fluoro-4-prop-1-en-2-ylphenyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]ethenamine

C27H35FN4 — CID 174247280

IUPAC1-[4-[4-[[4-(3-fluoro-4-prop-1-en-2-ylphenyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]ethenamine
SMILESC=C(N)c1ccc(N2CCC(CN3CCN(c4ccc(C(=C)C)c(F)c4)CC3)CC2)cc1
InChIInChI=1S/C27H35FN4/c1-20(2)26-9-8-25(18-27(26)28)32-16-14-30(15-17-32)19-22-10-12-31(13-11-22)24-6-4-23(5-7-24)21(3)29/h4-9,18,22H,1,3,10-17,19,29H2,2H3
InChIKeyQFRCKZKNGUACTF-UHFFFAOYSA-N
MW434.60 g/mol
LogP4.83
Rot. Bonds6

About 1-[4-[4-[[4-(3-fluoro-4-prop-1-en-2-ylphenyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]ethenamine

1-[4-[4-[[4-(3-fluoro-4-prop-1-en-2-ylphenyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]ethenamine (PubChem CID 174247280) has the molecular formula C27H35FN4 and a molecular weight of 434.60 g/mol. Its IUPAC name is 1-[4-[4-[[4-(3-fluoro-4-prop-1-en-2-ylphenyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]ethenamine.

Molecular Properties

Compound Name1-[4-[4-[[4-(3-fluoro-4-prop-1-en-2-ylphenyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]ethenamine
PubChem CID174247280
Molecular FormulaC27H35FN4
Molecular Weight434.60 g/mol
Exact Mass434.28
IUPAC Name1-[4-[4-[[4-(3-fluoro-4-prop-1-en-2-ylphenyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]ethenamine
SMILESC=C(N)c1ccc(N2CCC(CN3CCN(c4ccc(C(=C)C)c(F)c4)CC3)CC2)cc1
InChIInChI=1S/C27H35FN4/c1-20(2)26-9-8-25(18-27(26)28)32-16-14-30(15-17-32)19-22-10-12-31(13-11-22)24-6-4-23(5-7-24)21(3)29/h4-9,18,22H,1,3,10-17,19,29H2,2H3
InChIKeyQFRCKZKNGUACTF-UHFFFAOYSA-N
XLogP4.83
TPSA35.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.60
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-(3-fluoro-4-prop-1-en-2-ylphenyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]ethenamine?
The IUPAC name of 1-[4-[4-[[4-(3-fluoro-4-prop-1-en-2-ylphenyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]ethenamine (CID 174247280) is 1-[4-[4-[[4-(3-fluoro-4-prop-1-en-2-ylphenyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]ethenamine.
What is the SMILES notation for 1-[4-[4-[[4-(3-fluoro-4-prop-1-en-2-ylphenyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]ethenamine?
The canonical SMILES for 1-[4-[4-[[4-(3-fluoro-4-prop-1-en-2-ylphenyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]ethenamine is C=C(N)c1ccc(N2CCC(CN3CCN(c4ccc(C(=C)C)c(F)c4)CC3)CC2)cc1.
What is the InChIKey of 1-[4-[4-[[4-(3-fluoro-4-prop-1-en-2-ylphenyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]ethenamine?
The InChIKey is QFRCKZKNGUACTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN4/c1-20(2)26-9-8-25(18-27(26)28)32-16-14-30(15-17-32)19-22-10-12-31(13-11-22)24-6-4-23(5-7-24)21(3)29/h4-9,18,22H,1,3,10-17,19,29H2,2H3.
What are the key properties of 1-[4-[4-[[4-(3-fluoro-4-prop-1-en-2-ylphenyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]ethenamine?
1-[4-[4-[[4-(3-fluoro-4-prop-1-en-2-ylphenyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]ethenamine has a molecular weight of 434.60 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[4-(3-fluoro-4-prop-1-en-2-ylphenyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]ethenamine is sourced from PubChem (CID 174247280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).