N-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]-2,3-dihydro-1H-inden-1-yl]propanamide

C24H18F9NO2 — CID 140606223

IUPACN-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]-2,3-dihydro-1H-inden-1-yl]propanamide
SMILESCCC(=O)NC1CCc2cc(C(=O)C=C(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(F)(F)F)ccc21
InChIInChI=1S/C24H18F9NO2/c1-2-21(36)34-19-6-4-12-7-13(3-5-17(12)19)20(35)11-18(24(31,32)33)14-8-15(22(25,26)27)10-16(9-14)23(28,29)30/h3,5,7-11,19H,2,4,6H2,1H3,(H,34,36)
InChIKeyPZCGJPNEJPDWCK-UHFFFAOYSA-N
MW523.40 g/mol
LogP7.07
Rot. Bonds5

About N-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]-2,3-dihydro-1H-inden-1-yl]propanamide

N-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]-2,3-dihydro-1H-inden-1-yl]propanamide (PubChem CID 140606223) has the molecular formula C24H18F9NO2 and a molecular weight of 523.40 g/mol. Its IUPAC name is N-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]-2,3-dihydro-1H-inden-1-yl]propanamide.

Molecular Properties

Compound NameN-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]-2,3-dihydro-1H-inden-1-yl]propanamide
PubChem CID140606223
Molecular FormulaC24H18F9NO2
Molecular Weight523.40 g/mol
Exact Mass523.12
IUPAC NameN-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]-2,3-dihydro-1H-inden-1-yl]propanamide
SMILESCCC(=O)NC1CCc2cc(C(=O)C=C(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(F)(F)F)ccc21
InChIInChI=1S/C24H18F9NO2/c1-2-21(36)34-19-6-4-12-7-13(3-5-17(12)19)20(35)11-18(24(31,32)33)14-8-15(22(25,26)27)10-16(9-14)23(28,29)30/h3,5,7-11,19H,2,4,6H2,1H3,(H,34,36)
InChIKeyPZCGJPNEJPDWCK-UHFFFAOYSA-N
XLogP7.07
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.40
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]-2,3-dihydro-1H-inden-1-yl]propanamide 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-[3-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]-2,3-dihydro-1H-inden-1-yl]propanamide?
The IUPAC name of N-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]-2,3-dihydro-1H-inden-1-yl]propanamide (CID 140606223) is N-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]-2,3-dihydro-1H-inden-1-yl]propanamide.
What is the SMILES notation for N-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]-2,3-dihydro-1H-inden-1-yl]propanamide?
The canonical SMILES for N-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]-2,3-dihydro-1H-inden-1-yl]propanamide is CCC(=O)NC1CCc2cc(C(=O)C=C(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(F)(F)F)ccc21.
What is the InChIKey of N-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]-2,3-dihydro-1H-inden-1-yl]propanamide?
The InChIKey is PZCGJPNEJPDWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F9NO2/c1-2-21(36)34-19-6-4-12-7-13(3-5-17(12)19)20(35)11-18(24(31,32)33)14-8-15(22(25,26)27)10-16(9-14)23(28,29)30/h3,5,7-11,19H,2,4,6H2,1H3,(H,34,36).
What are the key properties of N-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]-2,3-dihydro-1H-inden-1-yl]propanamide?
N-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]-2,3-dihydro-1H-inden-1-yl]propanamide has a molecular weight of 523.40 g/mol, XLogP of 7.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]-2,3-dihydro-1H-inden-1-yl]propanamide is sourced from PubChem (CID 140606223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).