but-2-enedioic acid;1-[(4-fluorophenyl)-phenylmethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine

C31H35FN2O7 — CID 3063698

IUPACbut-2-enedioic acid;1-[(4-fluorophenyl)-phenylmethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
SMILESCOc1ccc(CN2CCN(C(c3ccccc3)c3ccc(F)cc3)CC2)c(OC)c1OC.O=C(O)C=CC(=O)O
InChIInChI=1S/C27H31FN2O3.C4H4O4/c1-31-24-14-11-22(26(32-2)27(24)33-3)19-29-15-17-30(18-16-29)25(20-7-5-4-6-8-20)21-9-12-23(28)13-10-21;5-3(6)1-2-4(7)8/h4-14,25H,15-19H2,1-3H3;1-2H,(H,5,6)(H,7,8)
InChIKeyQWRQAMKSEXNDRF-UHFFFAOYSA-N
MW566.63 g/mol
LogP4.47
Rot. Bonds10

About but-2-enedioic acid;1-[(4-fluorophenyl)-phenylmethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine

but-2-enedioic acid;1-[(4-fluorophenyl)-phenylmethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine (PubChem CID 3063698) has the molecular formula C31H35FN2O7 and a molecular weight of 566.63 g/mol. Its IUPAC name is but-2-enedioic acid;1-[(4-fluorophenyl)-phenylmethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine.

Molecular Properties

Compound Namebut-2-enedioic acid;1-[(4-fluorophenyl)-phenylmethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
PubChem CID3063698
Molecular FormulaC31H35FN2O7
Molecular Weight566.63 g/mol
Exact Mass566.24
IUPAC Namebut-2-enedioic acid;1-[(4-fluorophenyl)-phenylmethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
SMILESCOc1ccc(CN2CCN(C(c3ccccc3)c3ccc(F)cc3)CC2)c(OC)c1OC.O=C(O)C=CC(=O)O
InChIInChI=1S/C27H31FN2O3.C4H4O4/c1-31-24-14-11-22(26(32-2)27(24)33-3)19-29-15-17-30(18-16-29)25(20-7-5-4-6-8-20)21-9-12-23(28)13-10-21;5-3(6)1-2-4(7)8/h4-14,25H,15-19H2,1-3H3;1-2H,(H,5,6)(H,7,8)
InChIKeyQWRQAMKSEXNDRF-UHFFFAOYSA-N
XLogP4.47
TPSA108.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.63
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[bis(4-fluorophenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;but-2-enedioic acid
CID 70055349
1-benzhydryl-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 163328266
(E)-but-2-enedioic acid;1-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 25153728
(4-fluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1131721
phenyl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1148101
1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one;hydrochloride
CID 67932513
1-[bis(4-fluorophenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;hydrate;hydrochloride
CID 21154125
1-[bis(4-fluorophenyl)methyl]-4-[3-(2,3,4-trimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride
CID 3025637
(2S)-N-benzyl-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanamide
CID 9127696
(2-fluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1122393
1-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid
CID 17366351
1-[(2S)-butan-2-yl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 787037

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;1-[(4-fluorophenyl)-phenylmethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine?
The IUPAC name of but-2-enedioic acid;1-[(4-fluorophenyl)-phenylmethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine (CID 3063698) is but-2-enedioic acid;1-[(4-fluorophenyl)-phenylmethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine.
What is the SMILES notation for but-2-enedioic acid;1-[(4-fluorophenyl)-phenylmethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine?
The canonical SMILES for but-2-enedioic acid;1-[(4-fluorophenyl)-phenylmethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine is COc1ccc(CN2CCN(C(c3ccccc3)c3ccc(F)cc3)CC2)c(OC)c1OC.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;1-[(4-fluorophenyl)-phenylmethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine?
The InChIKey is QWRQAMKSEXNDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O3.C4H4O4/c1-31-24-14-11-22(26(32-2)27(24)33-3)19-29-15-17-30(18-16-29)25(20-7-5-4-6-8-20)21-9-12-23(28)13-10-21;5-3(6)1-2-4(7)8/h4-14,25H,15-19H2,1-3H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;1-[(4-fluorophenyl)-phenylmethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine?
but-2-enedioic acid;1-[(4-fluorophenyl)-phenylmethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine has a molecular weight of 566.63 g/mol, XLogP of 4.47, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;1-[(4-fluorophenyl)-phenylmethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine is sourced from PubChem (CID 3063698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).