4-[3-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]butyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile

C27H31F3N4O3 — CID 22562791

IUPAC4-[3-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]butyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1=C(CCCCN2CCN(C(=O)C3CCCC3)CC2)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C27H31F3N4O3/c1-18-22(8-4-5-11-32-12-14-33(15-13-32)25(36)19-6-2-3-7-19)26(37)34(24(18)35)21-10-9-20(17-31)23(16-21)27(28,29)30/h9-10,16,19H,2-8,11-15H2,1H3
InChIKeyFNAREKUOBZIPFK-UHFFFAOYSA-N
MW516.56 g/mol
LogP4.27
Rot. Bonds7

About 4-[3-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]butyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]butyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 22562791) has the molecular formula C27H31F3N4O3 and a molecular weight of 516.56 g/mol. Its IUPAC name is 4-[3-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]butyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]butyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID22562791
Molecular FormulaC27H31F3N4O3
Molecular Weight516.56 g/mol
Exact Mass516.23
IUPAC Name4-[3-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]butyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1=C(CCCCN2CCN(C(=O)C3CCCC3)CC2)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C27H31F3N4O3/c1-18-22(8-4-5-11-32-12-14-33(15-13-32)25(36)19-6-2-3-7-19)26(37)34(24(18)35)21-10-9-20(17-31)23(16-21)27(28,29)30/h9-10,16,19H,2-8,11-15H2,1H3
InChIKeyFNAREKUOBZIPFK-UHFFFAOYSA-N
XLogP4.27
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.56
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]butyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]butyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile (CID 22562791) is 4-[3-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]butyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]butyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]butyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile is CC1=C(CCCCN2CCN(C(=O)C3CCCC3)CC2)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O.
What is the InChIKey of 4-[3-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]butyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is FNAREKUOBZIPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4O3/c1-18-22(8-4-5-11-32-12-14-33(15-13-32)25(36)19-6-2-3-7-19)26(37)34(24(18)35)21-10-9-20(17-31)23(16-21)27(28,29)30/h9-10,16,19H,2-8,11-15H2,1H3.
What are the key properties of 4-[3-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]butyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[3-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]butyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 516.56 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]butyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 22562791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).