N-[5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]formamide

C20H14Cl2F5NO — CID 89309780

IUPACN-[5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]formamide
SMILESO=CNC1c2ccc(/C=C/C(c3cc(Cl)c(F)c(Cl)c3)C(F)(F)F)cc2CC1F
InChIInChI=1S/C20H14Cl2F5NO/c21-15-6-12(7-16(22)18(15)24)14(20(25,26)27)4-2-10-1-3-13-11(5-10)8-17(23)19(13)28-9-29/h1-7,9,14,17,19H,8H2,(H,28,29)/b4-2+
InChIKeyQTJMRPUGCLSSMC-DUXPYHPUSA-N
MW450.23 g/mol
LogP6.17
Rot. Bonds5

About N-[5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]formamide

N-[5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]formamide (PubChem CID 89309780) has the molecular formula C20H14Cl2F5NO and a molecular weight of 450.23 g/mol. Its IUPAC name is N-[5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]formamide.

Molecular Properties

Compound NameN-[5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]formamide
PubChem CID89309780
Molecular FormulaC20H14Cl2F5NO
Molecular Weight450.23 g/mol
Exact Mass449.04
IUPAC NameN-[5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]formamide
SMILESO=CNC1c2ccc(/C=C/C(c3cc(Cl)c(F)c(Cl)c3)C(F)(F)F)cc2CC1F
InChIInChI=1S/C20H14Cl2F5NO/c21-15-6-12(7-16(22)18(15)24)14(20(25,26)27)4-2-10-1-3-13-11(5-10)8-17(23)19(13)28-9-29/h1-7,9,14,17,19H,8H2,(H,28,29)/b4-2+
InChIKeyQTJMRPUGCLSSMC-DUXPYHPUSA-N
XLogP6.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.23
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze N-[5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]formamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]formamide?
The IUPAC name of N-[5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]formamide (CID 89309780) is N-[5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]formamide.
What is the SMILES notation for N-[5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]formamide?
The canonical SMILES for N-[5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]formamide is O=CNC1c2ccc(/C=C/C(c3cc(Cl)c(F)c(Cl)c3)C(F)(F)F)cc2CC1F.
What is the InChIKey of N-[5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]formamide?
The InChIKey is QTJMRPUGCLSSMC-DUXPYHPUSA-N. The full InChI is InChI=1S/C20H14Cl2F5NO/c21-15-6-12(7-16(22)18(15)24)14(20(25,26)27)4-2-10-1-3-13-11(5-10)8-17(23)19(13)28-9-29/h1-7,9,14,17,19H,8H2,(H,28,29)/b4-2+.
What are the key properties of N-[5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]formamide?
N-[5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]formamide has a molecular weight of 450.23 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]formamide is sourced from PubChem (CID 89309780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).