N-[(2R)-2-cyclobutyl-2-[3-[5-[[4-[2-[4-[4-[4-ethenyl-3-[[(ethenylamino)-methylamino]methyl]phenyl]phenyl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]methyl]-2-oxo-3-(trifluoromethyl)-1,3-diazonin-1-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide

C54H66F3N9O2 — CID 171510792

IUPACN-[(2R)-2-cyclobutyl-2-[3-[5-[[4-[2-[4-[4-[4-ethenyl-3-[[(ethenylamino)-methylamino]methyl]phenyl]phenyl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]methyl]-2-oxo-3-(trifluoromethyl)-1,3-diazonin-1-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide
SMILESC=CNN(C)Cc1cc(-c2ccc(C3CCN(C(=O)CC4CCN(Cc5ccccn(-c6cccc([C@H](CN(C)/C=N\N=C)C7CCC7)c6)c(=O)n(C(F)(F)F)c5)CC4)CC3)cc2)ccc1C=C
InChIInChI=1S/C54H66F3N9O2/c1-6-42-17-22-47(33-49(42)37-62(5)60-7-2)44-20-18-43(19-21-44)45-25-30-64(31-26-45)52(67)32-40-23-28-63(29-24-40)35-41-12-8-9-27-65(53(68)66(36-41)54(55,56)57)50-16-11-15-48(34-50)51(46-13-10-14-46)38-61(4)39-59-58-3/h6-9,11-12,15-22,27,33-34,36,39-40,45-46,51,60H,1-3,10,13-14,23-26,28-32,35,37-38H2,4-5H3/b12-8-,27-9-,41-36+,59-39-/t51-/m1/s1
InChIKeySCENUSLXZLFDMX-PSMYVLHZSA-N
MW930.18 g/mol
LogP10.10
Rot. Bonds18

About N-[(2R)-2-cyclobutyl-2-[3-[5-[[4-[2-[4-[4-[4-ethenyl-3-[[(ethenylamino)-methylamino]methyl]phenyl]phenyl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]methyl]-2-oxo-3-(trifluoromethyl)-1,3-diazonin-1-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide

N-[(2R)-2-cyclobutyl-2-[3-[5-[[4-[2-[4-[4-[4-ethenyl-3-[[(ethenylamino)-methylamino]methyl]phenyl]phenyl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]methyl]-2-oxo-3-(trifluoromethyl)-1,3-diazonin-1-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide (PubChem CID 171510792) has the molecular formula C54H66F3N9O2 and a molecular weight of 930.18 g/mol. Its IUPAC name is N-[(2R)-2-cyclobutyl-2-[3-[5-[[4-[2-[4-[4-[4-ethenyl-3-[[(ethenylamino)-methylamino]methyl]phenyl]phenyl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]methyl]-2-oxo-3-(trifluoromethyl)-1,3-diazonin-1-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide.

Molecular Properties

Compound NameN-[(2R)-2-cyclobutyl-2-[3-[5-[[4-[2-[4-[4-[4-ethenyl-3-[[(ethenylamino)-methylamino]methyl]phenyl]phenyl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]methyl]-2-oxo-3-(trifluoromethyl)-1,3-diazonin-1-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide
PubChem CID171510792
Molecular FormulaC54H66F3N9O2
Molecular Weight930.18 g/mol
Exact Mass929.53
IUPAC NameN-[(2R)-2-cyclobutyl-2-[3-[5-[[4-[2-[4-[4-[4-ethenyl-3-[[(ethenylamino)-methylamino]methyl]phenyl]phenyl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]methyl]-2-oxo-3-(trifluoromethyl)-1,3-diazonin-1-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide
SMILESC=CNN(C)Cc1cc(-c2ccc(C3CCN(C(=O)CC4CCN(Cc5ccccn(-c6cccc([C@H](CN(C)/C=N\N=C)C7CCC7)c6)c(=O)n(C(F)(F)F)c5)CC4)CC3)cc2)ccc1C=C
InChIInChI=1S/C54H66F3N9O2/c1-6-42-17-22-47(33-49(42)37-62(5)60-7-2)44-20-18-43(19-21-44)45-25-30-64(31-26-45)52(67)32-40-23-28-63(29-24-40)35-41-12-8-9-27-65(53(68)66(36-41)54(55,56)57)50-16-11-15-48(34-50)51(46-13-10-14-46)38-61(4)39-59-58-3/h6-9,11-12,15-22,27,33-34,36,39-40,45-46,51,60H,1-3,10,13-14,23-26,28-32,35,37-38H2,4-5H3/b12-8-,27-9-,41-36+,59-39-/t51-/m1/s1
InChIKeySCENUSLXZLFDMX-PSMYVLHZSA-N
XLogP10.10
TPSA93.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.18
LogP ≤ 510.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(2R)-2-cyclobutyl-2-[3-[5-[[4-[2-[4-[4-[4-ethenyl-3-[[(ethenylamino)-methylamino]methyl]phenyl]phenyl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]methyl]-2-oxo-3-(trifluoromethyl)-1,3-diazonin-1-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide with MolForge

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Related Compounds

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3-[(4-phenylpiperidin-1-yl)methyl]benzoic acid
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3-[[4-(4-fluorophenyl)azepan-1-yl]methyl]benzoic acid
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[4-(1-benzylpyrrolidin-3-yl)phenyl]methyl-tert-butylcarbamic acid
CID 54099067
3-[[4-(2-cyclohexylacetyl)piperazin-1-yl]methyl]benzoic acid
CID 122028917
2-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone
CID 146122570
5-[[4-[4-ethenyl-3-[[methyl(6-oxohex-1-en-3-yl)amino]methyl]phenyl]piperidin-1-yl]methyl]-2-fluorobenzonitrile
CID 167257706
(2R)-N-[(1-benzylpiperidin-4-yl)methyl]-2-cyclohexyl-2-hydroxy-N-methylacetamide
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CID 125492559
1-[4-(methylamino)piperidin-1-yl]-2-(4-phenylcyclohexyl)ethanone
CID 119562932
N-[3-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-cyclobutylbenzamide
CID 119047990

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-cyclobutyl-2-[3-[5-[[4-[2-[4-[4-[4-ethenyl-3-[[(ethenylamino)-methylamino]methyl]phenyl]phenyl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]methyl]-2-oxo-3-(trifluoromethyl)-1,3-diazonin-1-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide?
The IUPAC name of N-[(2R)-2-cyclobutyl-2-[3-[5-[[4-[2-[4-[4-[4-ethenyl-3-[[(ethenylamino)-methylamino]methyl]phenyl]phenyl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]methyl]-2-oxo-3-(trifluoromethyl)-1,3-diazonin-1-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide (CID 171510792) is N-[(2R)-2-cyclobutyl-2-[3-[5-[[4-[2-[4-[4-[4-ethenyl-3-[[(ethenylamino)-methylamino]methyl]phenyl]phenyl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]methyl]-2-oxo-3-(trifluoromethyl)-1,3-diazonin-1-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide.
What is the SMILES notation for N-[(2R)-2-cyclobutyl-2-[3-[5-[[4-[2-[4-[4-[4-ethenyl-3-[[(ethenylamino)-methylamino]methyl]phenyl]phenyl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]methyl]-2-oxo-3-(trifluoromethyl)-1,3-diazonin-1-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide?
The canonical SMILES for N-[(2R)-2-cyclobutyl-2-[3-[5-[[4-[2-[4-[4-[4-ethenyl-3-[[(ethenylamino)-methylamino]methyl]phenyl]phenyl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]methyl]-2-oxo-3-(trifluoromethyl)-1,3-diazonin-1-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide is C=CNN(C)Cc1cc(-c2ccc(C3CCN(C(=O)CC4CCN(Cc5ccccn(-c6cccc([C@H](CN(C)/C=N\N=C)C7CCC7)c6)c(=O)n(C(F)(F)F)c5)CC4)CC3)cc2)ccc1C=C.
What is the InChIKey of N-[(2R)-2-cyclobutyl-2-[3-[5-[[4-[2-[4-[4-[4-ethenyl-3-[[(ethenylamino)-methylamino]methyl]phenyl]phenyl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]methyl]-2-oxo-3-(trifluoromethyl)-1,3-diazonin-1-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide?
The InChIKey is SCENUSLXZLFDMX-PSMYVLHZSA-N. The full InChI is InChI=1S/C54H66F3N9O2/c1-6-42-17-22-47(33-49(42)37-62(5)60-7-2)44-20-18-43(19-21-44)45-25-30-64(31-26-45)52(67)32-40-23-28-63(29-24-40)35-41-12-8-9-27-65(53(68)66(36-41)54(55,56)57)50-16-11-15-48(34-50)51(46-13-10-14-46)38-61(4)39-59-58-3/h6-9,11-12,15-22,27,33-34,36,39-40,45-46,51,60H,1-3,10,13-14,23-26,28-32,35,37-38H2,4-5H3/b12-8-,27-9-,41-36+,59-39-/t51-/m1/s1.
What are the key properties of N-[(2R)-2-cyclobutyl-2-[3-[5-[[4-[2-[4-[4-[4-ethenyl-3-[[(ethenylamino)-methylamino]methyl]phenyl]phenyl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]methyl]-2-oxo-3-(trifluoromethyl)-1,3-diazonin-1-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide?
N-[(2R)-2-cyclobutyl-2-[3-[5-[[4-[2-[4-[4-[4-ethenyl-3-[[(ethenylamino)-methylamino]methyl]phenyl]phenyl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]methyl]-2-oxo-3-(trifluoromethyl)-1,3-diazonin-1-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide has a molecular weight of 930.18 g/mol, XLogP of 10.10, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-cyclobutyl-2-[3-[5-[[4-[2-[4-[4-[4-ethenyl-3-[[(ethenylamino)-methylamino]methyl]phenyl]phenyl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]methyl]-2-oxo-3-(trifluoromethyl)-1,3-diazonin-1-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide is sourced from PubChem (CID 171510792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).