1-[4-[4-(2,4-dichlorophenyl)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-1,3-thiazol-2-yl]-2-pyridinyl]propan-2-one

C21H13Cl2F3N4OS — CID 58094963

IUPAC1-[4-[4-(2,4-dichlorophenyl)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-1,3-thiazol-2-yl]-2-pyridinyl]propan-2-one
SMILESCC(=O)Cc1cc(-c2nc(-c3ccc(Cl)cc3Cl)c(-c3ncc(C(F)(F)F)[nH]3)s2)ccn1
InChIInChI=1S/C21H13Cl2F3N4OS/c1-10(31)6-13-7-11(4-5-27-13)20-30-17(14-3-2-12(22)8-15(14)23)18(32-20)19-28-9-16(29-19)21(24,25)26/h2-5,7-9H,6H2,1H3,(H,28,29)
InChIKeyUMNMIWFENDVUAF-UHFFFAOYSA-N
MW497.33 g/mol
LogP6.72
Rot. Bonds5

About 1-[4-[4-(2,4-dichlorophenyl)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-1,3-thiazol-2-yl]-2-pyridinyl]propan-2-one

1-[4-[4-(2,4-dichlorophenyl)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-1,3-thiazol-2-yl]-2-pyridinyl]propan-2-one (PubChem CID 58094963) has the molecular formula C21H13Cl2F3N4OS and a molecular weight of 497.33 g/mol. Its IUPAC name is 1-[4-[4-(2,4-dichlorophenyl)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-1,3-thiazol-2-yl]-2-pyridinyl]propan-2-one.

Molecular Properties

Compound Name1-[4-[4-(2,4-dichlorophenyl)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-1,3-thiazol-2-yl]-2-pyridinyl]propan-2-one
PubChem CID58094963
Molecular FormulaC21H13Cl2F3N4OS
Molecular Weight497.33 g/mol
Exact Mass496.01
IUPAC Name1-[4-[4-(2,4-dichlorophenyl)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-1,3-thiazol-2-yl]-2-pyridinyl]propan-2-one
SMILESCC(=O)Cc1cc(-c2nc(-c3ccc(Cl)cc3Cl)c(-c3ncc(C(F)(F)F)[nH]3)s2)ccn1
InChIInChI=1S/C21H13Cl2F3N4OS/c1-10(31)6-13-7-11(4-5-27-13)20-30-17(14-3-2-12(22)8-15(14)23)18(32-20)19-28-9-16(29-19)21(24,25)26/h2-5,7-9H,6H2,1H3,(H,28,29)
InChIKeyUMNMIWFENDVUAF-UHFFFAOYSA-N
XLogP6.72
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.33
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2,4-dichlorophenyl)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-1,3-thiazol-2-yl]-2-pyridinyl]propan-2-one?
The IUPAC name of 1-[4-[4-(2,4-dichlorophenyl)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-1,3-thiazol-2-yl]-2-pyridinyl]propan-2-one (CID 58094963) is 1-[4-[4-(2,4-dichlorophenyl)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-1,3-thiazol-2-yl]-2-pyridinyl]propan-2-one.
What is the SMILES notation for 1-[4-[4-(2,4-dichlorophenyl)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-1,3-thiazol-2-yl]-2-pyridinyl]propan-2-one?
The canonical SMILES for 1-[4-[4-(2,4-dichlorophenyl)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-1,3-thiazol-2-yl]-2-pyridinyl]propan-2-one is CC(=O)Cc1cc(-c2nc(-c3ccc(Cl)cc3Cl)c(-c3ncc(C(F)(F)F)[nH]3)s2)ccn1.
What is the InChIKey of 1-[4-[4-(2,4-dichlorophenyl)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-1,3-thiazol-2-yl]-2-pyridinyl]propan-2-one?
The InChIKey is UMNMIWFENDVUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2F3N4OS/c1-10(31)6-13-7-11(4-5-27-13)20-30-17(14-3-2-12(22)8-15(14)23)18(32-20)19-28-9-16(29-19)21(24,25)26/h2-5,7-9H,6H2,1H3,(H,28,29).
What are the key properties of 1-[4-[4-(2,4-dichlorophenyl)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-1,3-thiazol-2-yl]-2-pyridinyl]propan-2-one?
1-[4-[4-(2,4-dichlorophenyl)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-1,3-thiazol-2-yl]-2-pyridinyl]propan-2-one has a molecular weight of 497.33 g/mol, XLogP of 6.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2,4-dichlorophenyl)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-1,3-thiazol-2-yl]-2-pyridinyl]propan-2-one is sourced from PubChem (CID 58094963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).