1-N-(1-pentylpyrrolidin-3-yl)-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid

C28H36F3N3O4 — CID 44530490

IUPAC1-N-(1-pentylpyrrolidin-3-yl)-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid
SMILESCCCCCN1CCC(NC(=O)c2ccc(C(=O)Nc3ccc(C(C)C)cc3)cc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H35N3O2.C2HF3O2/c1-4-5-6-16-29-17-15-24(18-29)28-26(31)22-9-7-21(8-10-22)25(30)27-23-13-11-20(12-14-23)19(2)3;3-2(4,5)1(6)7/h7-14,19,24H,4-6,15-18H2,1-3H3,(H,27,30)(H,28,31);(H,6,7)
InChIKeyPAFPCPJXDTYPKI-UHFFFAOYSA-N
MW535.61 g/mol
LogP5.69
Rot. Bonds9

About 1-N-(1-pentylpyrrolidin-3-yl)-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid

1-N-(1-pentylpyrrolidin-3-yl)-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44530490) has the molecular formula C28H36F3N3O4 and a molecular weight of 535.61 g/mol. Its IUPAC name is 1-N-(1-pentylpyrrolidin-3-yl)-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-N-(1-pentylpyrrolidin-3-yl)-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid
PubChem CID44530490
Molecular FormulaC28H36F3N3O4
Molecular Weight535.61 g/mol
Exact Mass535.27
IUPAC Name1-N-(1-pentylpyrrolidin-3-yl)-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid
SMILESCCCCCN1CCC(NC(=O)c2ccc(C(=O)Nc3ccc(C(C)C)cc3)cc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H35N3O2.C2HF3O2/c1-4-5-6-16-29-17-15-24(18-29)28-26(31)22-9-7-21(8-10-22)25(30)27-23-13-11-20(12-14-23)19(2)3;3-2(4,5)1(6)7/h7-14,19,24H,4-6,15-18H2,1-3H3,(H,27,30)(H,28,31);(H,6,7)
InChIKeyPAFPCPJXDTYPKI-UHFFFAOYSA-N
XLogP5.69
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.61
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-(1-pentylpyrrolidin-3-yl)-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-N-(1-pentylpyrrolidin-3-yl)-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid (CID 44530490) is 1-N-(1-pentylpyrrolidin-3-yl)-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-N-(1-pentylpyrrolidin-3-yl)-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-N-(1-pentylpyrrolidin-3-yl)-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid is CCCCCN1CCC(NC(=O)c2ccc(C(=O)Nc3ccc(C(C)C)cc3)cc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-N-(1-pentylpyrrolidin-3-yl)-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PAFPCPJXDTYPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2.C2HF3O2/c1-4-5-6-16-29-17-15-24(18-29)28-26(31)22-9-7-21(8-10-22)25(30)27-23-13-11-20(12-14-23)19(2)3;3-2(4,5)1(6)7/h7-14,19,24H,4-6,15-18H2,1-3H3,(H,27,30)(H,28,31);(H,6,7).
What are the key properties of 1-N-(1-pentylpyrrolidin-3-yl)-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid?
1-N-(1-pentylpyrrolidin-3-yl)-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 535.61 g/mol, XLogP of 5.69, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1-pentylpyrrolidin-3-yl)-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44530490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).