N-[5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]cyclopropanecarboxamide

C23H18Cl3F3N2OS — CID 72721877

IUPACN-[5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]cyclopropanecarboxamide
SMILESO=C(NC1CCc2cc(C3=NSC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)ccc21)C1CC1
InChIInChI=1S/C23H18Cl3F3N2OS/c24-16-8-14(9-17(25)20(16)26)22(23(27,28)29)10-19(31-33-22)13-3-5-15-12(7-13)4-6-18(15)30-21(32)11-1-2-11/h3,5,7-9,11,18H,1-2,4,6,10H2,(H,30,32)
InChIKeyAAOHATBTRWCFFH-UHFFFAOYSA-N
MW533.83 g/mol
LogP7.46
Rot. Bonds4

About N-[5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]cyclopropanecarboxamide

N-[5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]cyclopropanecarboxamide (PubChem CID 72721877) has the molecular formula C23H18Cl3F3N2OS and a molecular weight of 533.83 g/mol. Its IUPAC name is N-[5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]cyclopropanecarboxamide
PubChem CID72721877
Molecular FormulaC23H18Cl3F3N2OS
Molecular Weight533.83 g/mol
Exact Mass532.02
IUPAC NameN-[5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]cyclopropanecarboxamide
SMILESO=C(NC1CCc2cc(C3=NSC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)ccc21)C1CC1
InChIInChI=1S/C23H18Cl3F3N2OS/c24-16-8-14(9-17(25)20(16)26)22(23(27,28)29)10-19(31-33-22)13-3-5-15-12(7-13)4-6-18(15)30-21(32)11-1-2-11/h3,5,7-9,11,18H,1-2,4,6,10H2,(H,30,32)
InChIKeyAAOHATBTRWCFFH-UHFFFAOYSA-N
XLogP7.46
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.83
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]cyclopropanecarboxamide (CID 72721877) is N-[5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]cyclopropanecarboxamide is O=C(NC1CCc2cc(C3=NSC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)ccc21)C1CC1.
What is the InChIKey of N-[5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]cyclopropanecarboxamide?
The InChIKey is AAOHATBTRWCFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl3F3N2OS/c24-16-8-14(9-17(25)20(16)26)22(23(27,28)29)10-19(31-33-22)13-3-5-15-12(7-13)4-6-18(15)30-21(32)11-1-2-11/h3,5,7-9,11,18H,1-2,4,6,10H2,(H,30,32).
What are the key properties of N-[5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]cyclopropanecarboxamide?
N-[5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]cyclopropanecarboxamide has a molecular weight of 533.83 g/mol, XLogP of 7.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]cyclopropanecarboxamide is sourced from PubChem (CID 72721877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).