N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-1-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperidin-1-yl]cyclopropane-1-carboxamide;hydrochloride

C42H47Cl2F3N8O5S — CID 162351091

IUPACN-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-1-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperidin-1-yl]cyclopropane-1-carboxamide;hydrochloride
SMILESCCc1cc(N2C(S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1OCCC1CCN(C2(C(=O)Nc3cc(Cl)cc(NC4CCC(=O)NC4=O)c3)CC2)CC1.Cl
InChIInChI=1S/C42H46ClF3N8O5S.ClH/c1-4-25-17-29(54-39(60)53(38(58)40(54,2)3)30-21-31(42(44,45)46)33(22-47)48-23-30)5-7-34(25)59-16-11-24-9-14-52(15-10-24)41(12-13-41)37(57)50-28-19-26(43)18-27(20-28)49-32-6-8-35(55)51-36(32)56;/h5,7,17-21,23-24,32,39,49,60H,4,6,8-16H2,1-3H3,(H,50,57)(H,51,55,56);1H
InChIKeyNZWLVARQYJGRAG-UHFFFAOYSA-N
MW903.86 g/mol
LogP7.32
Rot. Bonds12

About N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-1-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperidin-1-yl]cyclopropane-1-carboxamide;hydrochloride

N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-1-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperidin-1-yl]cyclopropane-1-carboxamide;hydrochloride (PubChem CID 162351091) has the molecular formula C42H47Cl2F3N8O5S and a molecular weight of 903.86 g/mol. Its IUPAC name is N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-1-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperidin-1-yl]cyclopropane-1-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-1-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperidin-1-yl]cyclopropane-1-carboxamide;hydrochloride
PubChem CID162351091
Molecular FormulaC42H47Cl2F3N8O5S
Molecular Weight903.86 g/mol
Exact Mass902.27
IUPAC NameN-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-1-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperidin-1-yl]cyclopropane-1-carboxamide;hydrochloride
SMILESCCc1cc(N2C(S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1OCCC1CCN(C2(C(=O)Nc3cc(Cl)cc(NC4CCC(=O)NC4=O)c3)CC2)CC1.Cl
InChIInChI=1S/C42H46ClF3N8O5S.ClH/c1-4-25-17-29(54-39(60)53(38(58)40(54,2)3)30-21-31(42(44,45)46)33(22-47)48-23-30)5-7-34(25)59-16-11-24-9-14-52(15-10-24)41(12-13-41)37(57)50-28-19-26(43)18-27(20-28)49-32-6-8-35(55)51-36(32)56;/h5,7,17-21,23-24,32,39,49,60H,4,6,8-16H2,1-3H3,(H,50,57)(H,51,55,56);1H
InChIKeyNZWLVARQYJGRAG-UHFFFAOYSA-N
XLogP7.32
TPSA160.00 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.86
LogP ≤ 57.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-1-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperidin-1-yl]cyclopropane-1-carboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-1-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperidin-1-yl]cyclopropane-1-carboxamide;hydrochloride?
The IUPAC name of N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-1-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperidin-1-yl]cyclopropane-1-carboxamide;hydrochloride (CID 162351091) is N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-1-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperidin-1-yl]cyclopropane-1-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-1-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperidin-1-yl]cyclopropane-1-carboxamide;hydrochloride?
The canonical SMILES for N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-1-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperidin-1-yl]cyclopropane-1-carboxamide;hydrochloride is CCc1cc(N2C(S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1OCCC1CCN(C2(C(=O)Nc3cc(Cl)cc(NC4CCC(=O)NC4=O)c3)CC2)CC1.Cl.
What is the InChIKey of N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-1-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperidin-1-yl]cyclopropane-1-carboxamide;hydrochloride?
The InChIKey is NZWLVARQYJGRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46ClF3N8O5S.ClH/c1-4-25-17-29(54-39(60)53(38(58)40(54,2)3)30-21-31(42(44,45)46)33(22-47)48-23-30)5-7-34(25)59-16-11-24-9-14-52(15-10-24)41(12-13-41)37(57)50-28-19-26(43)18-27(20-28)49-32-6-8-35(55)51-36(32)56;/h5,7,17-21,23-24,32,39,49,60H,4,6,8-16H2,1-3H3,(H,50,57)(H,51,55,56);1H.
What are the key properties of N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-1-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperidin-1-yl]cyclopropane-1-carboxamide;hydrochloride?
N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-1-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperidin-1-yl]cyclopropane-1-carboxamide;hydrochloride has a molecular weight of 903.86 g/mol, XLogP of 7.32, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-1-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperidin-1-yl]cyclopropane-1-carboxamide;hydrochloride is sourced from PubChem (CID 162351091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).