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

C23H22Cl2F3N3O — CID 67044149

IUPAC1-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3-ethylurea
SMILESCCNC(=O)NC1CCc2cc(C3=NCC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)ccc21
InChIInChI=1S/C23H22Cl2F3N3O/c1-2-29-21(32)31-19-6-4-13-7-14(3-5-18(13)19)20-11-22(12-30-20,23(26,27)28)15-8-16(24)10-17(25)9-15/h3,5,7-10,19H,2,4,6,11-12H2,1H3,(H2,29,31,32)
InChIKeyPDQVGWDKELIYLG-UHFFFAOYSA-N
MW484.35 g/mol
LogP5.99
Rot. Bonds4

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

1-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3-ethylurea (PubChem CID 67044149) has the molecular formula C23H22Cl2F3N3O and a molecular weight of 484.35 g/mol. Its IUPAC name is 1-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3-ethylurea
PubChem CID67044149
Molecular FormulaC23H22Cl2F3N3O
Molecular Weight484.35 g/mol
Exact Mass483.11
IUPAC Name1-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3-ethylurea
SMILESCCNC(=O)NC1CCc2cc(C3=NCC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)ccc21
InChIInChI=1S/C23H22Cl2F3N3O/c1-2-29-21(32)31-19-6-4-13-7-14(3-5-18(13)19)20-11-22(12-30-20,23(26,27)28)15-8-16(24)10-17(25)9-15/h3,5,7-10,19H,2,4,6,11-12H2,1H3,(H2,29,31,32)
InChIKeyPDQVGWDKELIYLG-UHFFFAOYSA-N
XLogP5.99
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.35
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3-ethylurea?
The IUPAC name of 1-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3-ethylurea (CID 67044149) is 1-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3-ethylurea.
What is the SMILES notation for 1-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3-ethylurea?
The canonical SMILES for 1-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3-ethylurea is CCNC(=O)NC1CCc2cc(C3=NCC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)ccc21.
What is the InChIKey of 1-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3-ethylurea?
The InChIKey is PDQVGWDKELIYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2F3N3O/c1-2-29-21(32)31-19-6-4-13-7-14(3-5-18(13)19)20-11-22(12-30-20,23(26,27)28)15-8-16(24)10-17(25)9-15/h3,5,7-10,19H,2,4,6,11-12H2,1H3,(H2,29,31,32).
What are the key properties of 1-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3-ethylurea?
1-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3-ethylurea has a molecular weight of 484.35 g/mol, XLogP of 5.99, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3-ethylurea is sourced from PubChem (CID 67044149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).