3,3,3-trifluoro-N-[5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]propanamide

C23H17Cl3F6N2O — CID 87091911

IUPAC3,3,3-trifluoro-N-[5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]propanamide
SMILESO=C(CC(F)(F)F)NC1CCc2cc(C3=NCC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)ccc21
InChIInChI=1S/C23H17Cl3F6N2O/c24-15-6-13(7-16(25)20(15)26)21(23(30,31)32)8-18(33-10-21)12-1-3-14-11(5-12)2-4-17(14)34-19(35)9-22(27,28)29/h1,3,5-7,17H,2,4,8-10H2,(H,34,35)
InChIKeyWSFORVBCZHPCRB-UHFFFAOYSA-N
MW557.75 g/mol
LogP7.40
Rot. Bonds4

About 3,3,3-trifluoro-N-[5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]propanamide

3,3,3-trifluoro-N-[5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]propanamide (PubChem CID 87091911) has the molecular formula C23H17Cl3F6N2O and a molecular weight of 557.75 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]propanamide
PubChem CID87091911
Molecular FormulaC23H17Cl3F6N2O
Molecular Weight557.75 g/mol
Exact Mass556.03
IUPAC Name3,3,3-trifluoro-N-[5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]propanamide
SMILESO=C(CC(F)(F)F)NC1CCc2cc(C3=NCC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)ccc21
InChIInChI=1S/C23H17Cl3F6N2O/c24-15-6-13(7-16(25)20(15)26)21(23(30,31)32)8-18(33-10-21)12-1-3-14-11(5-12)2-4-17(14)34-19(35)9-22(27,28)29/h1,3,5-7,17H,2,4,8-10H2,(H,34,35)
InChIKeyWSFORVBCZHPCRB-UHFFFAOYSA-N
XLogP7.40
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.75
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]propanamide?
The IUPAC name of 3,3,3-trifluoro-N-[5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]propanamide (CID 87091911) is 3,3,3-trifluoro-N-[5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]propanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]propanamide?
The canonical SMILES for 3,3,3-trifluoro-N-[5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]propanamide is O=C(CC(F)(F)F)NC1CCc2cc(C3=NCC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)ccc21.
What is the InChIKey of 3,3,3-trifluoro-N-[5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]propanamide?
The InChIKey is WSFORVBCZHPCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl3F6N2O/c24-15-6-13(7-16(25)20(15)26)21(23(30,31)32)8-18(33-10-21)12-1-3-14-11(5-12)2-4-17(14)34-19(35)9-22(27,28)29/h1,3,5-7,17H,2,4,8-10H2,(H,34,35).
What are the key properties of 3,3,3-trifluoro-N-[5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]propanamide?
3,3,3-trifluoro-N-[5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]propanamide has a molecular weight of 557.75 g/mol, XLogP of 7.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]propanamide is sourced from PubChem (CID 87091911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).