N'-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]-4-(3-oxospiro[2,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)butan-2-yl]-N'-methyl-N-phenyloxamide

C35H36Cl2F3N5O4 — CID 58696380

IUPACN'-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]-4-(3-oxospiro[2,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)butan-2-yl]-N'-methyl-N-phenyloxamide
SMILESCN(C[C@](CCN1CCC2(CC1)NC(=O)Cc1ccccc12)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)C(=O)Nc1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C35H36Cl2F3N5O4/c1-43(32(49)35(38,39)40)22-34(24-12-13-27(36)28(37)21-24,44(2)31(48)30(47)41-25-9-4-3-5-10-25)16-19-45-17-14-33(15-18-45)26-11-7-6-8-23(26)20-29(46)42-33/h3-13,21H,14-20,22H2,1-2H3,(H,41,47)(H,42,46)/t34-/m1/s1
InChIKeyGZTAKNKXSAEFOG-UUWRZZSWSA-N
MW718.60 g/mol
LogP5.36
Rot. Bonds8

About N'-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]-4-(3-oxospiro[2,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)butan-2-yl]-N'-methyl-N-phenyloxamide

N'-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]-4-(3-oxospiro[2,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)butan-2-yl]-N'-methyl-N-phenyloxamide (PubChem CID 58696380) has the molecular formula C35H36Cl2F3N5O4 and a molecular weight of 718.60 g/mol. Its IUPAC name is N'-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]-4-(3-oxospiro[2,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)butan-2-yl]-N'-methyl-N-phenyloxamide.

Molecular Properties

Compound NameN'-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]-4-(3-oxospiro[2,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)butan-2-yl]-N'-methyl-N-phenyloxamide
PubChem CID58696380
Molecular FormulaC35H36Cl2F3N5O4
Molecular Weight718.60 g/mol
Exact Mass717.21
IUPAC NameN'-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]-4-(3-oxospiro[2,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)butan-2-yl]-N'-methyl-N-phenyloxamide
SMILESCN(C[C@](CCN1CCC2(CC1)NC(=O)Cc1ccccc12)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)C(=O)Nc1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C35H36Cl2F3N5O4/c1-43(32(49)35(38,39)40)22-34(24-12-13-27(36)28(37)21-24,44(2)31(48)30(47)41-25-9-4-3-5-10-25)16-19-45-17-14-33(15-18-45)26-11-7-6-8-23(26)20-29(46)42-33/h3-13,21H,14-20,22H2,1-2H3,(H,41,47)(H,42,46)/t34-/m1/s1
InChIKeyGZTAKNKXSAEFOG-UUWRZZSWSA-N
XLogP5.36
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.60
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]-4-(3-oxospiro[2,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)butan-2-yl]-N'-methyl-N-phenyloxamide?
The IUPAC name of N'-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]-4-(3-oxospiro[2,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)butan-2-yl]-N'-methyl-N-phenyloxamide (CID 58696380) is N'-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]-4-(3-oxospiro[2,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)butan-2-yl]-N'-methyl-N-phenyloxamide.
What is the SMILES notation for N'-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]-4-(3-oxospiro[2,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)butan-2-yl]-N'-methyl-N-phenyloxamide?
The canonical SMILES for N'-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]-4-(3-oxospiro[2,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)butan-2-yl]-N'-methyl-N-phenyloxamide is CN(C[C@](CCN1CCC2(CC1)NC(=O)Cc1ccccc12)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)C(=O)Nc1ccccc1)C(=O)C(F)(F)F.
What is the InChIKey of N'-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]-4-(3-oxospiro[2,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)butan-2-yl]-N'-methyl-N-phenyloxamide?
The InChIKey is GZTAKNKXSAEFOG-UUWRZZSWSA-N. The full InChI is InChI=1S/C35H36Cl2F3N5O4/c1-43(32(49)35(38,39)40)22-34(24-12-13-27(36)28(37)21-24,44(2)31(48)30(47)41-25-9-4-3-5-10-25)16-19-45-17-14-33(15-18-45)26-11-7-6-8-23(26)20-29(46)42-33/h3-13,21H,14-20,22H2,1-2H3,(H,41,47)(H,42,46)/t34-/m1/s1.
What are the key properties of N'-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]-4-(3-oxospiro[2,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)butan-2-yl]-N'-methyl-N-phenyloxamide?
N'-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]-4-(3-oxospiro[2,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)butan-2-yl]-N'-methyl-N-phenyloxamide has a molecular weight of 718.60 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]-4-(3-oxospiro[2,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)butan-2-yl]-N'-methyl-N-phenyloxamide is sourced from PubChem (CID 58696380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).