N-(3-cyanophenyl)-4-[5-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]pentyl]piperazine-1-carboxamide

C30H29F3N6O3 — CID 22562363

IUPACN-(3-cyanophenyl)-4-[5-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]pentyl]piperazine-1-carboxamide
SMILESCC1=C(CCCCCN2CCN(C(=O)Nc3cccc(C#N)c3)CC2)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C30H29F3N6O3/c1-20-25(28(41)39(27(20)40)24-10-9-22(19-35)26(17-24)30(31,32)33)8-3-2-4-11-37-12-14-38(15-13-37)29(42)36-23-7-5-6-21(16-23)18-34/h5-7,9-10,16-17H,2-4,8,11-15H2,1H3,(H,36,42)
InChIKeyCAFAWLRHDZDEQX-UHFFFAOYSA-N
MW578.60 g/mol
LogP5.05
Rot. Bonds8

About N-(3-cyanophenyl)-4-[5-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]pentyl]piperazine-1-carboxamide

N-(3-cyanophenyl)-4-[5-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]pentyl]piperazine-1-carboxamide (PubChem CID 22562363) has the molecular formula C30H29F3N6O3 and a molecular weight of 578.60 g/mol. Its IUPAC name is N-(3-cyanophenyl)-4-[5-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]pentyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-4-[5-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]pentyl]piperazine-1-carboxamide
PubChem CID22562363
Molecular FormulaC30H29F3N6O3
Molecular Weight578.60 g/mol
Exact Mass578.23
IUPAC NameN-(3-cyanophenyl)-4-[5-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]pentyl]piperazine-1-carboxamide
SMILESCC1=C(CCCCCN2CCN(C(=O)Nc3cccc(C#N)c3)CC2)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C30H29F3N6O3/c1-20-25(28(41)39(27(20)40)24-10-9-22(19-35)26(17-24)30(31,32)33)8-3-2-4-11-37-12-14-38(15-13-37)29(42)36-23-7-5-6-21(16-23)18-34/h5-7,9-10,16-17H,2-4,8,11-15H2,1H3,(H,36,42)
InChIKeyCAFAWLRHDZDEQX-UHFFFAOYSA-N
XLogP5.05
TPSA120.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.60
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[6-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]hexyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 22562420
4-[3-[6-(4-benzoylpiperazin-1-yl)hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 10289678
4-[3-[4-[4-(2,6-difluorobenzoyl)piperazin-1-yl]butyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 22562895
O-methyl 4-[8-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]octyl]piperazine-1-carbothioate
CID 91292812
4-[3-[6-[4-(3-cyanophenyl)sulfonylpiperazin-1-yl]hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 22562898
4-[3-[5-[4-(2-chlorobenzoyl)piperazin-1-yl]pentyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 22563163
4-[3-[6-[4-(4-chlorobenzoyl)piperazin-1-yl]hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 10239996
4-[3-methyl-4-[5-[4-(3-methylbutanoyl)piperazin-1-yl]pentyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 22562821
4-[6-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]hexyl]-N-(2-thiophen-2-ylethyl)piperazine-1-carboxamide
CID 22562929
4-[3-methyl-4-[6-[4-(naphthalene-2-carbonyl)piperazin-1-yl]hexyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 22562410
4-[3-[6-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 22563054
4-[3-methyl-4-[7-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]heptyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 22562972

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-4-[5-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]pentyl]piperazine-1-carboxamide?
The IUPAC name of N-(3-cyanophenyl)-4-[5-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]pentyl]piperazine-1-carboxamide (CID 22562363) is N-(3-cyanophenyl)-4-[5-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]pentyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3-cyanophenyl)-4-[5-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]pentyl]piperazine-1-carboxamide?
The canonical SMILES for N-(3-cyanophenyl)-4-[5-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]pentyl]piperazine-1-carboxamide is CC1=C(CCCCCN2CCN(C(=O)Nc3cccc(C#N)c3)CC2)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O.
What is the InChIKey of N-(3-cyanophenyl)-4-[5-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]pentyl]piperazine-1-carboxamide?
The InChIKey is CAFAWLRHDZDEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N6O3/c1-20-25(28(41)39(27(20)40)24-10-9-22(19-35)26(17-24)30(31,32)33)8-3-2-4-11-37-12-14-38(15-13-37)29(42)36-23-7-5-6-21(16-23)18-34/h5-7,9-10,16-17H,2-4,8,11-15H2,1H3,(H,36,42).
What are the key properties of N-(3-cyanophenyl)-4-[5-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]pentyl]piperazine-1-carboxamide?
N-(3-cyanophenyl)-4-[5-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]pentyl]piperazine-1-carboxamide has a molecular weight of 578.60 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-4-[5-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]pentyl]piperazine-1-carboxamide is sourced from PubChem (CID 22562363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).