4-[6-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]hexyl]-N-(2-thiophen-2-ylethyl)piperazine-1-carboxamide

C30H34F3N5O3S — CID 22562929

IUPAC4-[6-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]hexyl]-N-(2-thiophen-2-ylethyl)piperazine-1-carboxamide
SMILESCC1=C(CCCCCCN2CCN(C(=O)NCCc3cccs3)CC2)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C30H34F3N5O3S/c1-21-25(28(40)38(27(21)39)23-10-9-22(20-34)26(19-23)30(31,32)33)8-4-2-3-5-13-36-14-16-37(17-15-36)29(41)35-12-11-24-7-6-18-42-24/h6-7,9-10,18-19H,2-5,8,11-17H2,1H3,(H,35,41)
InChIKeyDXYPPISGVZWYHX-UHFFFAOYSA-N
MW601.70 g/mol
LogP5.35
Rot. Bonds11

About 4-[6-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]hexyl]-N-(2-thiophen-2-ylethyl)piperazine-1-carboxamide

4-[6-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]hexyl]-N-(2-thiophen-2-ylethyl)piperazine-1-carboxamide (PubChem CID 22562929) has the molecular formula C30H34F3N5O3S and a molecular weight of 601.70 g/mol. Its IUPAC name is 4-[6-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]hexyl]-N-(2-thiophen-2-ylethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]hexyl]-N-(2-thiophen-2-ylethyl)piperazine-1-carboxamide
PubChem CID22562929
Molecular FormulaC30H34F3N5O3S
Molecular Weight601.70 g/mol
Exact Mass601.23
IUPAC Name4-[6-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]hexyl]-N-(2-thiophen-2-ylethyl)piperazine-1-carboxamide
SMILESCC1=C(CCCCCCN2CCN(C(=O)NCCc3cccs3)CC2)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C30H34F3N5O3S/c1-21-25(28(40)38(27(21)39)23-10-9-22(20-34)26(19-23)30(31,32)33)8-4-2-3-5-13-36-14-16-37(17-15-36)29(41)35-12-11-24-7-6-18-42-24/h6-7,9-10,18-19H,2-5,8,11-17H2,1H3,(H,35,41)
InChIKeyDXYPPISGVZWYHX-UHFFFAOYSA-N
XLogP5.35
TPSA96.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.70
LogP ≤ 55.35
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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Frequently Asked Questions

What is the IUPAC name of 4-[6-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]hexyl]-N-(2-thiophen-2-ylethyl)piperazine-1-carboxamide?
The IUPAC name of 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) is 4-[6-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]hexyl]-N-(2-thiophen-2-ylethyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[6-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]hexyl]-N-(2-thiophen-2-ylethyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[6-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]hexyl]-N-(2-thiophen-2-ylethyl)piperazine-1-carboxamide is CC1=C(CCCCCCN2CCN(C(=O)NCCc3cccs3)CC2)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O.
What is the InChIKey of 4-[6-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]hexyl]-N-(2-thiophen-2-ylethyl)piperazine-1-carboxamide?
The InChIKey is DXYPPISGVZWYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N5O3S/c1-21-25(28(40)38(27(21)39)23-10-9-22(20-34)26(19-23)30(31,32)33)8-4-2-3-5-13-36-14-16-37(17-15-36)29(41)35-12-11-24-7-6-18-42-24/h6-7,9-10,18-19H,2-5,8,11-17H2,1H3,(H,35,41).
What are the key properties of 4-[6-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]hexyl]-N-(2-thiophen-2-ylethyl)piperazine-1-carboxamide?
4-[6-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]hexyl]-N-(2-thiophen-2-ylethyl)piperazine-1-carboxamide has a molecular weight of 601.70 g/mol, XLogP of 5.35, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]hexyl]-N-(2-thiophen-2-ylethyl)piperazine-1-carboxamide is sourced from PubChem (CID 22562929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).