2-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluoro-N-(2-fluorocyclohexa-1,3-dien-1-yl)-2-methyl-3H-thiophene-5-carboxamide

C18H18F5N3OS — CID 123575238

IUPAC2-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluoro-N-(2-fluorocyclohexa-1,3-dien-1-yl)-2-methyl-3H-thiophene-5-carboxamide
SMILESCCn1nc(C(F)(F)F)cc1C1(C)SC(C(=O)NC2=C(F)C=CCC2)=CC1F
InChIInChI=1S/C18H18F5N3OS/c1-3-26-15(9-14(25-26)18(21,22)23)17(2)13(20)8-12(28-17)16(27)24-11-7-5-4-6-10(11)19/h4,6,8-9,13H,3,5,7H2,1-2H3,(H,24,27)
InChIKeyXAJCWCOLLFTLBP-UHFFFAOYSA-N
MW419.42 g/mol
LogP4.75
Rot. Bonds4

About 2-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluoro-N-(2-fluorocyclohexa-1,3-dien-1-yl)-2-methyl-3H-thiophene-5-carboxamide

2-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluoro-N-(2-fluorocyclohexa-1,3-dien-1-yl)-2-methyl-3H-thiophene-5-carboxamide (PubChem CID 123575238) has the molecular formula C18H18F5N3OS and a molecular weight of 419.42 g/mol. Its IUPAC name is 2-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluoro-N-(2-fluorocyclohexa-1,3-dien-1-yl)-2-methyl-3H-thiophene-5-carboxamide.

Molecular Properties

Compound Name2-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluoro-N-(2-fluorocyclohexa-1,3-dien-1-yl)-2-methyl-3H-thiophene-5-carboxamide
PubChem CID123575238
Molecular FormulaC18H18F5N3OS
Molecular Weight419.42 g/mol
Exact Mass419.11
IUPAC Name2-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluoro-N-(2-fluorocyclohexa-1,3-dien-1-yl)-2-methyl-3H-thiophene-5-carboxamide
SMILESCCn1nc(C(F)(F)F)cc1C1(C)SC(C(=O)NC2=C(F)C=CCC2)=CC1F
InChIInChI=1S/C18H18F5N3OS/c1-3-26-15(9-14(25-26)18(21,22)23)17(2)13(20)8-12(28-17)16(27)24-11-7-5-4-6-10(11)19/h4,6,8-9,13H,3,5,7H2,1-2H3,(H,24,27)
InChIKeyXAJCWCOLLFTLBP-UHFFFAOYSA-N
XLogP4.75
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluoro-N-(2-fluorocyclohexa-1,3-dien-1-yl)-2-methyl-3H-thiophene-5-carboxamide?
The IUPAC name of 2-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluoro-N-(2-fluorocyclohexa-1,3-dien-1-yl)-2-methyl-3H-thiophene-5-carboxamide (CID 123575238) is 2-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluoro-N-(2-fluorocyclohexa-1,3-dien-1-yl)-2-methyl-3H-thiophene-5-carboxamide.
What is the SMILES notation for 2-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluoro-N-(2-fluorocyclohexa-1,3-dien-1-yl)-2-methyl-3H-thiophene-5-carboxamide?
The canonical SMILES for 2-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluoro-N-(2-fluorocyclohexa-1,3-dien-1-yl)-2-methyl-3H-thiophene-5-carboxamide is CCn1nc(C(F)(F)F)cc1C1(C)SC(C(=O)NC2=C(F)C=CCC2)=CC1F.
What is the InChIKey of 2-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluoro-N-(2-fluorocyclohexa-1,3-dien-1-yl)-2-methyl-3H-thiophene-5-carboxamide?
The InChIKey is XAJCWCOLLFTLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F5N3OS/c1-3-26-15(9-14(25-26)18(21,22)23)17(2)13(20)8-12(28-17)16(27)24-11-7-5-4-6-10(11)19/h4,6,8-9,13H,3,5,7H2,1-2H3,(H,24,27).
What are the key properties of 2-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluoro-N-(2-fluorocyclohexa-1,3-dien-1-yl)-2-methyl-3H-thiophene-5-carboxamide?
2-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluoro-N-(2-fluorocyclohexa-1,3-dien-1-yl)-2-methyl-3H-thiophene-5-carboxamide has a molecular weight of 419.42 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluoro-N-(2-fluorocyclohexa-1,3-dien-1-yl)-2-methyl-3H-thiophene-5-carboxamide is sourced from PubChem (CID 123575238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).