2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

C16H11F5N4OS — CID 172595777

IUPAC2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
SMILESCn1cc(-c2nc(C(=O)Nc3ccc(C(F)(F)F)cc3)cs2)c(C(F)F)n1
InChIInChI=1S/C16H11F5N4OS/c1-25-6-10(12(24-25)13(17)18)15-23-11(7-27-15)14(26)22-9-4-2-8(3-5-9)16(19,20)21/h2-7,13H,1H3,(H,22,26)
InChIKeyBDNUAEPMDNGPLH-UHFFFAOYSA-N
MW402.35 g/mol
LogP4.75
Rot. Bonds4

About 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 172595777) has the molecular formula C16H11F5N4OS and a molecular weight of 402.35 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
PubChem CID172595777
Molecular FormulaC16H11F5N4OS
Molecular Weight402.35 g/mol
Exact Mass402.06
IUPAC Name2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
SMILESCn1cc(-c2nc(C(=O)Nc3ccc(C(F)(F)F)cc3)cs2)c(C(F)F)n1
InChIInChI=1S/C16H11F5N4OS/c1-25-6-10(12(24-25)13(17)18)15-23-11(7-27-15)14(26)22-9-4-2-8(3-5-9)16(19,20)21/h2-7,13H,1H3,(H,22,26)
InChIKeyBDNUAEPMDNGPLH-UHFFFAOYSA-N
XLogP4.75
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.35
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1H-pyrazol-4-yl)-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 172595712
3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]benzoic acid
CID 164608985
2-[4-[(2-fluorophenyl)methoxy]phenyl]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 46067855
2-[2-(trifluoromethyl)anilino]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 58958518
N-[4-(4-carbamoylpiperidin-1-yl)phenyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 166180297
N-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 57124041
2-[4-[(3-fluorophenyl)methoxy]phenyl]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 46067879
N-(4-acetamidophenyl)-2-(1,5-dimethylpyrrol-2-yl)-1,3-thiazole-4-carboxamide
CID 53125123
2-(furan-2-yl)-N-[4-(methylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide
CID 36769984
2-(4-propan-2-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 46065722
2,5-dimethyl-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 110860901
2-thiophen-2-yl-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide
CID 46803554

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide (CID 172595777) is 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide is Cn1cc(-c2nc(C(=O)Nc3ccc(C(F)(F)F)cc3)cs2)c(C(F)F)n1.
What is the InChIKey of 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is BDNUAEPMDNGPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F5N4OS/c1-25-6-10(12(24-25)13(17)18)15-23-11(7-27-15)14(26)22-9-4-2-8(3-5-9)16(19,20)21/h2-7,13H,1H3,(H,22,26).
What are the key properties of 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?
2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 402.35 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 172595777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).