N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C22H14F4N4O2S — CID 112814019

IUPACN-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1nc(-c2ccc3c(c2)CCO3)cs1)c1cnn(-c2ccccc2F)c1C(F)(F)F
InChIInChI=1S/C22H14F4N4O2S/c23-15-3-1-2-4-17(15)30-19(22(24,25)26)14(10-27-30)20(31)29-21-28-16(11-33-21)12-5-6-18-13(9-12)7-8-32-18/h1-6,9-11H,7-8H2,(H,28,29,31)
InChIKeyNOTKDBXUKOUNCR-UHFFFAOYSA-N
MW474.44 g/mol
LogP5.34
Rot. Bonds4

About N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 112814019) has the molecular formula C22H14F4N4O2S and a molecular weight of 474.44 g/mol. Its IUPAC name is N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID112814019
Molecular FormulaC22H14F4N4O2S
Molecular Weight474.44 g/mol
Exact Mass474.08
IUPAC NameN-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1nc(-c2ccc3c(c2)CCO3)cs1)c1cnn(-c2ccccc2F)c1C(F)(F)F
InChIInChI=1S/C22H14F4N4O2S/c23-15-3-1-2-4-17(15)30-19(22(24,25)26)14(10-27-30)20(31)29-21-28-16(11-33-21)12-5-6-18-13(9-12)7-8-32-18/h1-6,9-11H,7-8H2,(H,28,29,31)
InChIKeyNOTKDBXUKOUNCR-UHFFFAOYSA-N
XLogP5.34
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.44
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-fluorophenyl)-N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112821490
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 24595714
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 24572985
1-(4-chlorophenyl)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46827946
N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 55490002
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-(2-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 32936510
4-chloro-N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-2-iodobenzamide
CID 38937157
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-fluorobenzamide
CID 8504539
N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]furan-3-carboxamide
CID 17394900
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-pyridin-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 31911009
N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-5-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide
CID 112808676
N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide
CID 32891703

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 112814019) is N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(Nc1nc(-c2ccc3c(c2)CCO3)cs1)c1cnn(-c2ccccc2F)c1C(F)(F)F.
What is the InChIKey of N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is NOTKDBXUKOUNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F4N4O2S/c23-15-3-1-2-4-17(15)30-19(22(24,25)26)14(10-27-30)20(31)29-21-28-16(11-33-21)12-5-6-18-13(9-12)7-8-32-18/h1-6,9-11H,7-8H2,(H,28,29,31).
What are the key properties of N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 474.44 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 112814019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).