N'-(2-amino-4-fluorophenyl)-N-[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]octanediamide

C32H33Cl2FN4O3 — CID 155181392

IUPACN'-(2-amino-4-fluorophenyl)-N-[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]octanediamide
SMILESNc1cc(F)ccc1NC(=O)CCCCCCC(=O)NC1CCc2cc(/C=C/C(=O)Nc3cc(Cl)cc(Cl)c3)ccc21
InChIInChI=1S/C32H33Cl2FN4O3/c33-22-16-23(34)18-25(17-22)37-32(42)14-8-20-7-11-26-21(15-20)9-12-28(26)38-30(40)5-3-1-2-4-6-31(41)39-29-13-10-24(35)19-27(29)36/h7-8,10-11,13-19,28H,1-6,9,12,36H2,(H,37,42)(H,38,40)(H,39,41)/b14-8+
InChIKeyQRBWRDQKILCMAD-RIYZIHGNSA-N
MW611.55 g/mol
LogP7.45
Rot. Bonds12

About N'-(2-amino-4-fluorophenyl)-N-[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]octanediamide

N'-(2-amino-4-fluorophenyl)-N-[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]octanediamide (PubChem CID 155181392) has the molecular formula C32H33Cl2FN4O3 and a molecular weight of 611.55 g/mol. Its IUPAC name is N'-(2-amino-4-fluorophenyl)-N-[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]octanediamide.

Molecular Properties

Compound NameN'-(2-amino-4-fluorophenyl)-N-[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]octanediamide
PubChem CID155181392
Molecular FormulaC32H33Cl2FN4O3
Molecular Weight611.55 g/mol
Exact Mass610.19
IUPAC NameN'-(2-amino-4-fluorophenyl)-N-[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]octanediamide
SMILESNc1cc(F)ccc1NC(=O)CCCCCCC(=O)NC1CCc2cc(/C=C/C(=O)Nc3cc(Cl)cc(Cl)c3)ccc21
InChIInChI=1S/C32H33Cl2FN4O3/c33-22-16-23(34)18-25(17-22)37-32(42)14-8-20-7-11-26-21(15-20)9-12-28(26)38-30(40)5-3-1-2-4-6-31(41)39-29-13-10-24(35)19-27(29)36/h7-8,10-11,13-19,28H,1-6,9,12,36H2,(H,37,42)(H,38,40)(H,39,41)/b14-8+
InChIKeyQRBWRDQKILCMAD-RIYZIHGNSA-N
XLogP7.45
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.55
LogP ≤ 57.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(2-amino-4-fluorophenyl)-N-[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]octanediamide?
The IUPAC name of N'-(2-amino-4-fluorophenyl)-N-[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]octanediamide (CID 155181392) is N'-(2-amino-4-fluorophenyl)-N-[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]octanediamide.
What is the SMILES notation for N'-(2-amino-4-fluorophenyl)-N-[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]octanediamide?
The canonical SMILES for N'-(2-amino-4-fluorophenyl)-N-[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]octanediamide is Nc1cc(F)ccc1NC(=O)CCCCCCC(=O)NC1CCc2cc(/C=C/C(=O)Nc3cc(Cl)cc(Cl)c3)ccc21.
What is the InChIKey of N'-(2-amino-4-fluorophenyl)-N-[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]octanediamide?
The InChIKey is QRBWRDQKILCMAD-RIYZIHGNSA-N. The full InChI is InChI=1S/C32H33Cl2FN4O3/c33-22-16-23(34)18-25(17-22)37-32(42)14-8-20-7-11-26-21(15-20)9-12-28(26)38-30(40)5-3-1-2-4-6-31(41)39-29-13-10-24(35)19-27(29)36/h7-8,10-11,13-19,28H,1-6,9,12,36H2,(H,37,42)(H,38,40)(H,39,41)/b14-8+.
What are the key properties of N'-(2-amino-4-fluorophenyl)-N-[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]octanediamide?
N'-(2-amino-4-fluorophenyl)-N-[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]octanediamide has a molecular weight of 611.55 g/mol, XLogP of 7.45, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-amino-4-fluorophenyl)-N-[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]octanediamide is sourced from PubChem (CID 155181392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).