N-[[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]phenyl]methyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide

C43H38F3N5O5 — CID 177202016

IUPACN-[[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]phenyl]methyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
SMILESO=C1CCC(N2Cc3cc(N4CCN(Cc5cccc(CNC(=O)c6ccc7c(Oc8ccc(C(F)(F)F)cc8)cccc7c6)c5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C43H38F3N5O5/c44-43(45,46)32-8-11-34(12-9-32)56-38-6-2-5-29-22-30(7-13-35(29)38)40(53)47-24-27-3-1-4-28(21-27)25-49-17-19-50(20-18-49)33-10-14-36-31(23-33)26-51(42(36)55)37-15-16-39(52)48-41(37)54/h1-14,21-23,37H,15-20,24-26H2,(H,47,53)(H,48,52,54)
InChIKeyXRKLDMAAJCMXQY-UHFFFAOYSA-N
MW761.80 g/mol
LogP6.66
Rot. Bonds9

About N-[[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]phenyl]methyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide

N-[[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]phenyl]methyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide (PubChem CID 177202016) has the molecular formula C43H38F3N5O5 and a molecular weight of 761.80 g/mol. Its IUPAC name is N-[[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]phenyl]methyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]phenyl]methyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
PubChem CID177202016
Molecular FormulaC43H38F3N5O5
Molecular Weight761.80 g/mol
Exact Mass761.28
IUPAC NameN-[[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]phenyl]methyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
SMILESO=C1CCC(N2Cc3cc(N4CCN(Cc5cccc(CNC(=O)c6ccc7c(Oc8ccc(C(F)(F)F)cc8)cccc7c6)c5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C43H38F3N5O5/c44-43(45,46)32-8-11-34(12-9-32)56-38-6-2-5-29-22-30(7-13-35(29)38)40(53)47-24-27-3-1-4-28(21-27)25-49-17-19-50(20-18-49)33-10-14-36-31(23-33)26-51(42(36)55)37-15-16-39(52)48-41(37)54/h1-14,21-23,37H,15-20,24-26H2,(H,47,53)(H,48,52,54)
InChIKeyXRKLDMAAJCMXQY-UHFFFAOYSA-N
XLogP6.66
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.80
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]phenyl]methyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]phenyl]methyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
The IUPAC name of N-[[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]phenyl]methyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide (CID 177202016) is N-[[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]phenyl]methyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide.
What is the SMILES notation for N-[[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]phenyl]methyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
The canonical SMILES for N-[[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]phenyl]methyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide is O=C1CCC(N2Cc3cc(N4CCN(Cc5cccc(CNC(=O)c6ccc7c(Oc8ccc(C(F)(F)F)cc8)cccc7c6)c5)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of N-[[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]phenyl]methyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
The InChIKey is XRKLDMAAJCMXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38F3N5O5/c44-43(45,46)32-8-11-34(12-9-32)56-38-6-2-5-29-22-30(7-13-35(29)38)40(53)47-24-27-3-1-4-28(21-27)25-49-17-19-50(20-18-49)33-10-14-36-31(23-33)26-51(42(36)55)37-15-16-39(52)48-41(37)54/h1-14,21-23,37H,15-20,24-26H2,(H,47,53)(H,48,52,54).
What are the key properties of N-[[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]phenyl]methyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
N-[[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]phenyl]methyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide has a molecular weight of 761.80 g/mol, XLogP of 6.66, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]phenyl]methyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide is sourced from PubChem (CID 177202016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).