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

C23H21Cl2F3N2O — CID 90001757

IUPACN-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]propanamide
SMILESCCC(=O)NC1CCc2cc(C3=NCC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)ccc21
InChIInChI=1S/C23H21Cl2F3N2O/c1-2-21(31)30-19-6-4-13-7-14(3-5-18(13)19)20-11-22(12-29-20,23(26,27)28)15-8-16(24)10-17(25)9-15/h3,5,7-10,19H,2,4,6,11-12H2,1H3,(H,30,31)
InChIKeyQRUDBEGRAXDXFG-UHFFFAOYSA-N
MW469.33 g/mol
LogP6.20
Rot. Bonds4

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

N-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]propanamide (PubChem CID 90001757) has the molecular formula C23H21Cl2F3N2O and a molecular weight of 469.33 g/mol. Its IUPAC name is N-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]propanamide.

Molecular Properties

Compound NameN-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]propanamide
PubChem CID90001757
Molecular FormulaC23H21Cl2F3N2O
Molecular Weight469.33 g/mol
Exact Mass468.10
IUPAC NameN-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]propanamide
SMILESCCC(=O)NC1CCc2cc(C3=NCC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)ccc21
InChIInChI=1S/C23H21Cl2F3N2O/c1-2-21(31)30-19-6-4-13-7-14(3-5-18(13)19)20-11-22(12-29-20,23(26,27)28)15-8-16(24)10-17(25)9-15/h3,5,7-10,19H,2,4,6,11-12H2,1H3,(H,30,31)
InChIKeyQRUDBEGRAXDXFG-UHFFFAOYSA-N
XLogP6.20
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.33
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]propanamide?
The IUPAC name of N-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]propanamide (CID 90001757) is N-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]propanamide.
What is the SMILES notation for N-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]propanamide?
The canonical SMILES for N-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]propanamide is CCC(=O)NC1CCc2cc(C3=NCC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)ccc21.
What is the InChIKey of N-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]propanamide?
The InChIKey is QRUDBEGRAXDXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2F3N2O/c1-2-21(31)30-19-6-4-13-7-14(3-5-18(13)19)20-11-22(12-29-20,23(26,27)28)15-8-16(24)10-17(25)9-15/h3,5,7-10,19H,2,4,6,11-12H2,1H3,(H,30,31).
What are the key properties of N-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]propanamide?
N-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]propanamide has a molecular weight of 469.33 g/mol, XLogP of 6.20, 4 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-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]propanamide is sourced from PubChem (CID 90001757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).