(3S)-3-[6-[4-[4-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]butyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid

C45H47F3N4O7 — CID 146566984

IUPAC(3S)-3-[6-[4-[4-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]butyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCCCN2CCN(c3ccc4c(c3)CN([C@H]3CCC(=O)NC3=O)C4=O)CC2)cc1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C43H46N4O5.C2HF3O2/c1-2-37(30-8-4-3-5-9-30)41(31-10-15-35(48)16-11-31)32-12-17-36(18-13-32)52-27-7-6-22-45-23-25-46(26-24-45)34-14-19-38-33(28-34)29-47(43(38)51)39-20-21-40(49)44-42(39)50;3-2(4,5)1(6)7/h3-5,8-19,28,39,48H,2,6-7,20-27,29H2,1H3,(H,44,49,50);(H,6,7)/b41-37-;/t39-;/m0./s1
InChIKeyWXMGJRLLCKNFOI-GXGZBVOZSA-N
MW812.89 g/mol
LogP7.14
Rot. Bonds12

About (3S)-3-[6-[4-[4-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]butyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid

(3S)-3-[6-[4-[4-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]butyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 146566984) has the molecular formula C45H47F3N4O7 and a molecular weight of 812.89 g/mol. Its IUPAC name is (3S)-3-[6-[4-[4-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]butyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S)-3-[6-[4-[4-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]butyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
PubChem CID146566984
Molecular FormulaC45H47F3N4O7
Molecular Weight812.89 g/mol
Exact Mass812.34
IUPAC Name(3S)-3-[6-[4-[4-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]butyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCCCN2CCN(c3ccc4c(c3)CN([C@H]3CCC(=O)NC3=O)C4=O)CC2)cc1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C43H46N4O5.C2HF3O2/c1-2-37(30-8-4-3-5-9-30)41(31-10-15-35(48)16-11-31)32-12-17-36(18-13-32)52-27-7-6-22-45-23-25-46(26-24-45)34-14-19-38-33(28-34)29-47(43(38)51)39-20-21-40(49)44-42(39)50;3-2(4,5)1(6)7/h3-5,8-19,28,39,48H,2,6-7,20-27,29H2,1H3,(H,44,49,50);(H,6,7)/b41-37-;/t39-;/m0./s1
InChIKeyWXMGJRLLCKNFOI-GXGZBVOZSA-N
XLogP7.14
TPSA139.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.89
LogP ≤ 57.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-[4-[4-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]butyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S)-3-[6-[4-[4-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]butyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid (CID 146566984) is (3S)-3-[6-[4-[4-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]butyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S)-3-[6-[4-[4-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]butyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S)-3-[6-[4-[4-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]butyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid is CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCCCN2CCN(c3ccc4c(c3)CN([C@H]3CCC(=O)NC3=O)C4=O)CC2)cc1)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of (3S)-3-[6-[4-[4-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]butyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?
The InChIKey is WXMGJRLLCKNFOI-GXGZBVOZSA-N. The full InChI is InChI=1S/C43H46N4O5.C2HF3O2/c1-2-37(30-8-4-3-5-9-30)41(31-10-15-35(48)16-11-31)32-12-17-36(18-13-32)52-27-7-6-22-45-23-25-46(26-24-45)34-14-19-38-33(28-34)29-47(43(38)51)39-20-21-40(49)44-42(39)50;3-2(4,5)1(6)7/h3-5,8-19,28,39,48H,2,6-7,20-27,29H2,1H3,(H,44,49,50);(H,6,7)/b41-37-;/t39-;/m0./s1.
What are the key properties of (3S)-3-[6-[4-[4-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]butyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?
(3S)-3-[6-[4-[4-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]butyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 812.89 g/mol, XLogP of 7.14, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[6-[4-[4-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]butyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146566984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).