4-[4-[[(2S)-4-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]morpholin-2-yl]methyl]piperazin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-2-fluorobenzamide

C45H54FN7O6 — CID 156550799

IUPAC4-[4-[[(2S)-4-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]morpholin-2-yl]methyl]piperazin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-2-fluorobenzamide
SMILESCc1cc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCO[C@@H](CN5CCN(c6ccc(C(=O)N[C@H]7CCC(=O)NC7=O)c(F)c6)CC5)C4)cc3)C2(C)C)cc(C)c1C#N
InChIInChI=1S/C45H54FN7O6/c1-27-21-32(22-28(2)35(27)24-47)59-43-44(3,4)42(45(43,5)6)50-39(55)29-7-9-30(10-8-29)53-19-20-58-33(26-53)25-51-15-17-52(18-16-51)31-11-12-34(36(46)23-31)40(56)48-37-13-14-38(54)49-41(37)57/h7-12,21-23,33,37,42-43H,13-20,25-26H2,1-6H3,(H,48,56)(H,50,55)(H,49,54,57)/t33-,37-,42?,43?/m0/s1
InChIKeyMXPLKSWOCZPFGC-XSDIPZDISA-N
MW807.97 g/mol
LogP4.49
Rot. Bonds10

About 4-[4-[[(2S)-4-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]morpholin-2-yl]methyl]piperazin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-2-fluorobenzamide

4-[4-[[(2S)-4-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]morpholin-2-yl]methyl]piperazin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-2-fluorobenzamide (PubChem CID 156550799) has the molecular formula C45H54FN7O6 and a molecular weight of 807.97 g/mol. Its IUPAC name is 4-[4-[[(2S)-4-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]morpholin-2-yl]methyl]piperazin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[4-[[(2S)-4-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]morpholin-2-yl]methyl]piperazin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-2-fluorobenzamide
PubChem CID156550799
Molecular FormulaC45H54FN7O6
Molecular Weight807.97 g/mol
Exact Mass807.41
IUPAC Name4-[4-[[(2S)-4-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]morpholin-2-yl]methyl]piperazin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-2-fluorobenzamide
SMILESCc1cc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCO[C@@H](CN5CCN(c6ccc(C(=O)N[C@H]7CCC(=O)NC7=O)c(F)c6)CC5)C4)cc3)C2(C)C)cc(C)c1C#N
InChIInChI=1S/C45H54FN7O6/c1-27-21-32(22-28(2)35(27)24-47)59-43-44(3,4)42(45(43,5)6)50-39(55)29-7-9-30(10-8-29)53-19-20-58-33(26-53)25-51-15-17-52(18-16-51)31-11-12-34(36(46)23-31)40(56)48-37-13-14-38(54)49-41(37)57/h7-12,21-23,33,37,42-43H,13-20,25-26H2,1-6H3,(H,48,56)(H,50,55)(H,49,54,57)/t33-,37-,42?,43?/m0/s1
InChIKeyMXPLKSWOCZPFGC-XSDIPZDISA-N
XLogP4.49
TPSA156.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500807.97
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[4-[[(2S)-4-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]morpholin-2-yl]methyl]piperazin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-2-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2S)-4-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]morpholin-2-yl]methyl]piperazin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-2-fluorobenzamide?
The IUPAC name of 4-[4-[[(2S)-4-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]morpholin-2-yl]methyl]piperazin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-2-fluorobenzamide (CID 156550799) is 4-[4-[[(2S)-4-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]morpholin-2-yl]methyl]piperazin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-2-fluorobenzamide.
What is the SMILES notation for 4-[4-[[(2S)-4-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]morpholin-2-yl]methyl]piperazin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-2-fluorobenzamide?
The canonical SMILES for 4-[4-[[(2S)-4-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]morpholin-2-yl]methyl]piperazin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-2-fluorobenzamide is Cc1cc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCO[C@@H](CN5CCN(c6ccc(C(=O)N[C@H]7CCC(=O)NC7=O)c(F)c6)CC5)C4)cc3)C2(C)C)cc(C)c1C#N.
What is the InChIKey of 4-[4-[[(2S)-4-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]morpholin-2-yl]methyl]piperazin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-2-fluorobenzamide?
The InChIKey is MXPLKSWOCZPFGC-XSDIPZDISA-N. The full InChI is InChI=1S/C45H54FN7O6/c1-27-21-32(22-28(2)35(27)24-47)59-43-44(3,4)42(45(43,5)6)50-39(55)29-7-9-30(10-8-29)53-19-20-58-33(26-53)25-51-15-17-52(18-16-51)31-11-12-34(36(46)23-31)40(56)48-37-13-14-38(54)49-41(37)57/h7-12,21-23,33,37,42-43H,13-20,25-26H2,1-6H3,(H,48,56)(H,50,55)(H,49,54,57)/t33-,37-,42?,43?/m0/s1.
What are the key properties of 4-[4-[[(2S)-4-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]morpholin-2-yl]methyl]piperazin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-2-fluorobenzamide?
4-[4-[[(2S)-4-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]morpholin-2-yl]methyl]piperazin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-2-fluorobenzamide has a molecular weight of 807.97 g/mol, XLogP of 4.49, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(2S)-4-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]morpholin-2-yl]methyl]piperazin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-2-fluorobenzamide is sourced from PubChem (CID 156550799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).