2-anilino-N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-N-(ethylcarbamoyl)acetamide

C34H40F2N4O3 — CID 11330772

IUPAC2-anilino-N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-N-(ethylcarbamoyl)acetamide
SMILESCCNC(=O)N(CC1CCN(C(=O)CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)C1)C(=O)CNc1ccccc1
InChIInChI=1S/C34H40F2N4O3/c1-2-37-34(43)40(33(42)22-38-30-8-4-3-5-9-30)24-25-20-21-39(23-25)32(41)11-7-6-10-31(26-12-16-28(35)17-13-26)27-14-18-29(36)19-15-27/h3-5,8-9,12-19,25,31,38H,2,6-7,10-11,20-24H2,1H3,(H,37,43)
InChIKeySSJIKOAVBWYCBT-UHFFFAOYSA-N
MW590.72 g/mol
LogP6.18
Rot. Bonds13

About 2-anilino-N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-N-(ethylcarbamoyl)acetamide

2-anilino-N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-N-(ethylcarbamoyl)acetamide (PubChem CID 11330772) has the molecular formula C34H40F2N4O3 and a molecular weight of 590.72 g/mol. Its IUPAC name is 2-anilino-N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-N-(ethylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-anilino-N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-N-(ethylcarbamoyl)acetamide
PubChem CID11330772
Molecular FormulaC34H40F2N4O3
Molecular Weight590.72 g/mol
Exact Mass590.31
IUPAC Name2-anilino-N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-N-(ethylcarbamoyl)acetamide
SMILESCCNC(=O)N(CC1CCN(C(=O)CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)C1)C(=O)CNc1ccccc1
InChIInChI=1S/C34H40F2N4O3/c1-2-37-34(43)40(33(42)22-38-30-8-4-3-5-9-30)24-25-20-21-39(23-25)32(41)11-7-6-10-31(26-12-16-28(35)17-13-26)27-14-18-29(36)19-15-27/h3-5,8-9,12-19,25,31,38H,2,6-7,10-11,20-24H2,1H3,(H,37,43)
InChIKeySSJIKOAVBWYCBT-UHFFFAOYSA-N
XLogP6.18
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.72
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Compound E
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Frequently Asked Questions

What is the IUPAC name of 2-anilino-N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-N-(ethylcarbamoyl)acetamide?
The IUPAC name of 2-anilino-N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-N-(ethylcarbamoyl)acetamide (CID 11330772) is 2-anilino-N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-N-(ethylcarbamoyl)acetamide.
What is the SMILES notation for 2-anilino-N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-N-(ethylcarbamoyl)acetamide?
The canonical SMILES for 2-anilino-N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-N-(ethylcarbamoyl)acetamide is CCNC(=O)N(CC1CCN(C(=O)CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)C1)C(=O)CNc1ccccc1.
What is the InChIKey of 2-anilino-N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-N-(ethylcarbamoyl)acetamide?
The InChIKey is SSJIKOAVBWYCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F2N4O3/c1-2-37-34(43)40(33(42)22-38-30-8-4-3-5-9-30)24-25-20-21-39(23-25)32(41)11-7-6-10-31(26-12-16-28(35)17-13-26)27-14-18-29(36)19-15-27/h3-5,8-9,12-19,25,31,38H,2,6-7,10-11,20-24H2,1H3,(H,37,43).
What are the key properties of 2-anilino-N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-N-(ethylcarbamoyl)acetamide?
2-anilino-N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-N-(ethylcarbamoyl)acetamide has a molecular weight of 590.72 g/mol, XLogP of 6.18, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-N-(ethylcarbamoyl)acetamide is sourced from PubChem (CID 11330772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).