methyl 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoate

C22H24F2N2O2 — CID 66917955

IUPACmethyl 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoate
SMILESCOC(=O)C=CCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H24F2N2O2/c1-28-21(27)3-2-12-25-13-15-26(16-14-25)22(17-4-8-19(23)9-5-17)18-6-10-20(24)11-7-18/h2-11,22H,12-16H2,1H3
InChIKeyDYXDXBKIXGWZTI-UHFFFAOYSA-N
MW386.44 g/mol
LogP3.40
Rot. Bonds6

About methyl 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoate

methyl 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoate (PubChem CID 66917955) has the molecular formula C22H24F2N2O2 and a molecular weight of 386.44 g/mol. Its IUPAC name is methyl 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoate
PubChem CID66917955
Molecular FormulaC22H24F2N2O2
Molecular Weight386.44 g/mol
Exact Mass386.18
IUPAC Namemethyl 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoate
SMILESCOC(=O)C=CCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H24F2N2O2/c1-28-21(27)3-2-12-25-13-15-26(16-14-25)22(17-4-8-19(23)9-5-17)18-6-10-20(24)11-7-18/h2-11,22H,12-16H2,1H3
InChIKeyDYXDXBKIXGWZTI-UHFFFAOYSA-N
XLogP3.40
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(4-benzhydrylpiperazin-1-yl)-4-oxobut-2-enoic acid
CID 808806
5-(4-Benzhydryl-piperazine-1-carbonyl)-4,6-dimethyl-pyran-2-one
CID 597482
5-{[4-(diphenylmethyl)piperazin-1-yl]carbonyl}-2H-pyran-2-one
CID 663320
Sun-1334H
CID 69509032
Methyl 2-(4-benzhydrylpiperazin-1-yl)acetate
CID 789874
Methyl 1-[bis(4-fluorophenyl)methyl]piperidine-4-carboxylate
CID 4782335
Piperazine, 1-(10,11-dihydrodibenzo(b,f)selenepin-10-yl)-4-methyl-, maleate (1:1)
CID 6445199
Piperazine, 1-(1,2-diphenylethyl)-4-methyl-, maleate (1:1)
CID 6445238
Piperazine, 1-methyl-4-((2-(phenylmethyl)phenyl)methyl)-, (Z)-2-butenedioate (1:1)
CID 6445591
Piperazine, 1-(1-methylethyl)-4-((2-(phenylmethyl)phenyl)methyl)-, (Z)-2-butenedioate (1:1)
CID 6445594
Piperazine, 1-(1,3-diphenylpropyl)-4-methyl-, (Z)-2-butenedioate (1:2)
CID 6445710
1-Piperazinepropanamine, N,N-dimethyl-gamma-phenyl-4-(phenylmethyl)-, (Z)-2-butenedioate (1:3)
CID 6448112

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoate?
The IUPAC name of methyl 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoate (CID 66917955) is methyl 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoate.
What is the SMILES notation for methyl 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoate?
The canonical SMILES for methyl 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoate is COC(=O)C=CCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of methyl 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoate?
The InChIKey is DYXDXBKIXGWZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N2O2/c1-28-21(27)3-2-12-25-13-15-26(16-14-25)22(17-4-8-19(23)9-5-17)18-6-10-20(24)11-7-18/h2-11,22H,12-16H2,1H3.
What are the key properties of methyl 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoate?
methyl 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoate has a molecular weight of 386.44 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoate is sourced from PubChem (CID 66917955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).