N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide

C16H11F5N4OS — CID 56848141

IUPACN-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide
SMILESCCn1nc(C(F)(F)F)cc1-c1cnc(NC(=O)c2c(F)cccc2F)s1
InChIInChI=1S/C16H11F5N4OS/c1-2-25-10(6-12(24-25)16(19,20)21)11-7-22-15(27-11)23-14(26)13-8(17)4-3-5-9(13)18/h3-7H,2H2,1H3,(H,22,23,26)
InChIKeyBSAJKEDXPJERQX-UHFFFAOYSA-N
MW402.35 g/mol
LogP4.58
Rot. Bonds4

About N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide

N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide (PubChem CID 56848141) has the molecular formula C16H11F5N4OS and a molecular weight of 402.35 g/mol. Its IUPAC name is N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide
PubChem CID56848141
Molecular FormulaC16H11F5N4OS
Molecular Weight402.35 g/mol
Exact Mass402.06
IUPAC NameN-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide
SMILESCCn1nc(C(F)(F)F)cc1-c1cnc(NC(=O)c2c(F)cccc2F)s1
InChIInChI=1S/C16H11F5N4OS/c1-2-25-10(6-12(24-25)16(19,20)21)11-7-22-15(27-11)23-14(26)13-8(17)4-3-5-9(13)18/h3-7H,2H2,1H3,(H,22,23,26)
InChIKeyBSAJKEDXPJERQX-UHFFFAOYSA-N
XLogP4.58
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 ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide?
The IUPAC name of N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide (CID 56848141) is N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide is CCn1nc(C(F)(F)F)cc1-c1cnc(NC(=O)c2c(F)cccc2F)s1.
What is the InChIKey of N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide?
The InChIKey is BSAJKEDXPJERQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F5N4OS/c1-2-25-10(6-12(24-25)16(19,20)21)11-7-22-15(27-11)23-14(26)13-8(17)4-3-5-9(13)18/h3-7H,2H2,1H3,(H,22,23,26).
What are the key properties of N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide?
N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide has a molecular weight of 402.35 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 56848141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).