N-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-[(1R)-4,4-dimethyl-1-[8-(2-methylbutan-2-yl)-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide

C36H49F3N6O2 — CID 58353420

IUPACN-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-[(1R)-4,4-dimethyl-1-[8-(2-methylbutan-2-yl)-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide
SMILESCCC(C)(C)C1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)C(=O)N2[C@H](CCC(C)(C)C)c1ccc(C(=O)NC/C(N)=N/N)cc1
InChIInChI=1S/C36H49F3N6O2/c1-7-34(5,6)26-15-19-35(20-16-26)43-30(25-9-8-10-27(21-25)36(37,38)39)32(47)45(35)28(17-18-33(2,3)4)23-11-13-24(14-12-23)31(46)42-22-29(40)44-41/h8-14,21,26,28H,7,15-20,22,41H2,1-6H3,(H2,40,44)(H,42,46)/t26?,28-,35?/m1/s1
InChIKeySGXHJRJWMUDEFX-ZLMSPKLFSA-N
MW654.82 g/mol
LogP7.19
Rot. Bonds10

About N-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-[(1R)-4,4-dimethyl-1-[8-(2-methylbutan-2-yl)-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide

N-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-[(1R)-4,4-dimethyl-1-[8-(2-methylbutan-2-yl)-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide (PubChem CID 58353420) has the molecular formula C36H49F3N6O2 and a molecular weight of 654.82 g/mol. Its IUPAC name is N-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-[(1R)-4,4-dimethyl-1-[8-(2-methylbutan-2-yl)-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide.

Molecular Properties

Compound NameN-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-[(1R)-4,4-dimethyl-1-[8-(2-methylbutan-2-yl)-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide
PubChem CID58353420
Molecular FormulaC36H49F3N6O2
Molecular Weight654.82 g/mol
Exact Mass654.39
IUPAC NameN-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-[(1R)-4,4-dimethyl-1-[8-(2-methylbutan-2-yl)-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide
SMILESCCC(C)(C)C1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)C(=O)N2[C@H](CCC(C)(C)C)c1ccc(C(=O)NC/C(N)=N/N)cc1
InChIInChI=1S/C36H49F3N6O2/c1-7-34(5,6)26-15-19-35(20-16-26)43-30(25-9-8-10-27(21-25)36(37,38)39)32(47)45(35)28(17-18-33(2,3)4)23-11-13-24(14-12-23)31(46)42-22-29(40)44-41/h8-14,21,26,28H,7,15-20,22,41H2,1-6H3,(H2,40,44)(H,42,46)/t26?,28-,35?/m1/s1
InChIKeySGXHJRJWMUDEFX-ZLMSPKLFSA-N
XLogP7.19
TPSA126.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.82
LogP ≤ 57.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-[(1R)-4,4-dimethyl-1-[8-(2-methylbutan-2-yl)-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide?
The IUPAC name of N-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-[(1R)-4,4-dimethyl-1-[8-(2-methylbutan-2-yl)-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide (CID 58353420) is N-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-[(1R)-4,4-dimethyl-1-[8-(2-methylbutan-2-yl)-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide.
What is the SMILES notation for N-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-[(1R)-4,4-dimethyl-1-[8-(2-methylbutan-2-yl)-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide?
The canonical SMILES for N-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-[(1R)-4,4-dimethyl-1-[8-(2-methylbutan-2-yl)-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide is CCC(C)(C)C1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)C(=O)N2[C@H](CCC(C)(C)C)c1ccc(C(=O)NC/C(N)=N/N)cc1.
What is the InChIKey of N-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-[(1R)-4,4-dimethyl-1-[8-(2-methylbutan-2-yl)-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide?
The InChIKey is SGXHJRJWMUDEFX-ZLMSPKLFSA-N. The full InChI is InChI=1S/C36H49F3N6O2/c1-7-34(5,6)26-15-19-35(20-16-26)43-30(25-9-8-10-27(21-25)36(37,38)39)32(47)45(35)28(17-18-33(2,3)4)23-11-13-24(14-12-23)31(46)42-22-29(40)44-41/h8-14,21,26,28H,7,15-20,22,41H2,1-6H3,(H2,40,44)(H,42,46)/t26?,28-,35?/m1/s1.
What are the key properties of N-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-[(1R)-4,4-dimethyl-1-[8-(2-methylbutan-2-yl)-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide?
N-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-[(1R)-4,4-dimethyl-1-[8-(2-methylbutan-2-yl)-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide has a molecular weight of 654.82 g/mol, XLogP of 7.19, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-[(1R)-4,4-dimethyl-1-[8-(2-methylbutan-2-yl)-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide is sourced from PubChem (CID 58353420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).