N-[1-[2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxole-5-carbonyl]pyrrolidin-3-yl]acetamide

C26H20Cl2F2N2O4 — CID 22475053

IUPACN-[1-[2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxole-5-carbonyl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)NC1CCN(C(=O)c2cc3c(cc2F)OC(c2ccc(F)cc2)(c2ccc(Cl)cc2Cl)O3)C1
InChIInChI=1S/C26H20Cl2F2N2O4/c1-14(33)31-18-8-9-32(13-18)25(34)19-11-23-24(12-22(19)30)36-26(35-23,15-2-5-17(29)6-3-15)20-7-4-16(27)10-21(20)28/h2-7,10-12,18H,8-9,13H2,1H3,(H,31,33)
InChIKeyKEYLCKUJTGMHEK-UHFFFAOYSA-N
MW533.36 g/mol
LogP5.29
Rot. Bonds4

About N-[1-[2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxole-5-carbonyl]pyrrolidin-3-yl]acetamide

N-[1-[2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxole-5-carbonyl]pyrrolidin-3-yl]acetamide (PubChem CID 22475053) has the molecular formula C26H20Cl2F2N2O4 and a molecular weight of 533.36 g/mol. Its IUPAC name is N-[1-[2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxole-5-carbonyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxole-5-carbonyl]pyrrolidin-3-yl]acetamide
PubChem CID22475053
Molecular FormulaC26H20Cl2F2N2O4
Molecular Weight533.36 g/mol
Exact Mass532.08
IUPAC NameN-[1-[2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxole-5-carbonyl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)NC1CCN(C(=O)c2cc3c(cc2F)OC(c2ccc(F)cc2)(c2ccc(Cl)cc2Cl)O3)C1
InChIInChI=1S/C26H20Cl2F2N2O4/c1-14(33)31-18-8-9-32(13-18)25(34)19-11-23-24(12-22(19)30)36-26(35-23,15-2-5-17(29)6-3-15)20-7-4-16(27)10-21(20)28/h2-7,10-12,18H,8-9,13H2,1H3,(H,31,33)
InChIKeyKEYLCKUJTGMHEK-UHFFFAOYSA-N
XLogP5.29
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.36
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxole-5-carbonyl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[1-[2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxole-5-carbonyl]pyrrolidin-3-yl]acetamide (CID 22475053) is N-[1-[2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxole-5-carbonyl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[1-[2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxole-5-carbonyl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[1-[2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxole-5-carbonyl]pyrrolidin-3-yl]acetamide is CC(=O)NC1CCN(C(=O)c2cc3c(cc2F)OC(c2ccc(F)cc2)(c2ccc(Cl)cc2Cl)O3)C1.
What is the InChIKey of N-[1-[2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxole-5-carbonyl]pyrrolidin-3-yl]acetamide?
The InChIKey is KEYLCKUJTGMHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2F2N2O4/c1-14(33)31-18-8-9-32(13-18)25(34)19-11-23-24(12-22(19)30)36-26(35-23,15-2-5-17(29)6-3-15)20-7-4-16(27)10-21(20)28/h2-7,10-12,18H,8-9,13H2,1H3,(H,31,33).
What are the key properties of N-[1-[2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxole-5-carbonyl]pyrrolidin-3-yl]acetamide?
N-[1-[2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxole-5-carbonyl]pyrrolidin-3-yl]acetamide has a molecular weight of 533.36 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxole-5-carbonyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 22475053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).