1-(trifluoromethyl)-3-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]urea

C21H15Cl3F6N2O — CID 90224683

IUPAC1-(trifluoromethyl)-3-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]urea
SMILESO=C(NC1CCc2cc(/C=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)ccc21)NC(F)(F)F
InChIInChI=1S/C21H15Cl3F6N2O/c22-15-8-12(9-16(23)18(15)24)14(20(25,26)27)5-2-10-1-4-13-11(7-10)3-6-17(13)31-19(33)32-21(28,29)30/h1-2,4-5,7-9,14,17H,3,6H2,(H2,31,32,33)/b5-2+
InChIKeySLVQAHGGARDOKD-GORDUTHDSA-N
MW531.71 g/mol
LogP7.81
Rot. Bonds4

About 1-(trifluoromethyl)-3-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]urea

1-(trifluoromethyl)-3-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]urea (PubChem CID 90224683) has the molecular formula C21H15Cl3F6N2O and a molecular weight of 531.71 g/mol. Its IUPAC name is 1-(trifluoromethyl)-3-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]urea.

Molecular Properties

Compound Name1-(trifluoromethyl)-3-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]urea
PubChem CID90224683
Molecular FormulaC21H15Cl3F6N2O
Molecular Weight531.71 g/mol
Exact Mass530.02
IUPAC Name1-(trifluoromethyl)-3-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]urea
SMILESO=C(NC1CCc2cc(/C=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)ccc21)NC(F)(F)F
InChIInChI=1S/C21H15Cl3F6N2O/c22-15-8-12(9-16(23)18(15)24)14(20(25,26)27)5-2-10-1-4-13-11(7-10)3-6-17(13)31-19(33)32-21(28,29)30/h1-2,4-5,7-9,14,17H,3,6H2,(H2,31,32,33)/b5-2+
InChIKeySLVQAHGGARDOKD-GORDUTHDSA-N
XLogP7.81
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.71
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(6,7-dichloro-2,3-dihydro-1H-inden-1-yl)-3-(2-fluoroethyl)urea
CID 25051435
1-{5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl}-3-ethylurea
CID 67044149
(E)-5-(3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-en-1-yl)-N-(3,3,3-trifluoropropyl)-2,3-dihydro-1H-inden-1-amine
CID 86675154
(E)-5-(4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl)-2,3-dihydro-1H-inden-1-amine
CID 86675158
(E)-1-methyl-3-(5-(4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)-but-1-enyl)-2,3-dihydro-1H-inden-1-yl)thiourea
CID 86675159
(E)-1-Ethyl-3-((4-(4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-en-1-yl)naphthalen-1-yl)methyl)urea
CID 86722547
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
(E)-3,3,3-Trifluoro-N-(5-(4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl)-2,3-dihydro-1H-inden-1-yl)propanamide
CID 89306424
1-prop-2-enyl-3-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]thiourea
CID 89308700
N-[5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,3,3-trifluoropropanamide
CID 89308711
N-[5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]-3,3,3-trifluoropropanamide
CID 89308715
N-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]cyclopropanecarboxamide
CID 89308725

Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethyl)-3-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]urea?
The IUPAC name of 1-(trifluoromethyl)-3-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]urea (CID 90224683) is 1-(trifluoromethyl)-3-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]urea.
What is the SMILES notation for 1-(trifluoromethyl)-3-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]urea?
The canonical SMILES for 1-(trifluoromethyl)-3-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]urea is O=C(NC1CCc2cc(/C=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)ccc21)NC(F)(F)F.
What is the InChIKey of 1-(trifluoromethyl)-3-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]urea?
The InChIKey is SLVQAHGGARDOKD-GORDUTHDSA-N. The full InChI is InChI=1S/C21H15Cl3F6N2O/c22-15-8-12(9-16(23)18(15)24)14(20(25,26)27)5-2-10-1-4-13-11(7-10)3-6-17(13)31-19(33)32-21(28,29)30/h1-2,4-5,7-9,14,17H,3,6H2,(H2,31,32,33)/b5-2+.
What are the key properties of 1-(trifluoromethyl)-3-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]urea?
1-(trifluoromethyl)-3-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]urea has a molecular weight of 531.71 g/mol, XLogP of 7.81, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethyl)-3-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]urea is sourced from PubChem (CID 90224683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).