N-(2-bicyclo[2.2.2]octanyl)-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide

C18H20F3N3OS — CID 58329684

IUPACN-(2-bicyclo[2.2.2]octanyl)-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide
SMILESCn1nc(-c2ccc(C(=O)NC3CC4CCC3CC4)s2)cc1C(F)(F)F
InChIInChI=1S/C18H20F3N3OS/c1-24-16(18(19,20)21)9-13(23-24)14-6-7-15(26-14)17(25)22-12-8-10-2-4-11(12)5-3-10/h6-7,9-12H,2-5,8H2,1H3,(H,22,25)
InChIKeyNPMNNYYJEPCHBC-UHFFFAOYSA-N
MW383.44 g/mol
LogP4.48
Rot. Bonds3

About N-(2-bicyclo[2.2.2]octanyl)-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide

N-(2-bicyclo[2.2.2]octanyl)-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide (PubChem CID 58329684) has the molecular formula C18H20F3N3OS and a molecular weight of 383.44 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.2]octanyl)-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.2]octanyl)-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide
PubChem CID58329684
Molecular FormulaC18H20F3N3OS
Molecular Weight383.44 g/mol
Exact Mass383.13
IUPAC NameN-(2-bicyclo[2.2.2]octanyl)-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide
SMILESCn1nc(-c2ccc(C(=O)NC3CC4CCC3CC4)s2)cc1C(F)(F)F
InChIInChI=1S/C18H20F3N3OS/c1-24-16(18(19,20)21)9-13(23-24)14-6-7-15(26-14)17(25)22-12-8-10-2-4-11(12)5-3-10/h6-7,9-12H,2-5,8H2,1H3,(H,22,25)
InChIKeyNPMNNYYJEPCHBC-UHFFFAOYSA-N
XLogP4.48
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.2]octanyl)-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide?
The IUPAC name of N-(2-bicyclo[2.2.2]octanyl)-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide (CID 58329684) is N-(2-bicyclo[2.2.2]octanyl)-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-(2-bicyclo[2.2.2]octanyl)-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide?
The canonical SMILES for N-(2-bicyclo[2.2.2]octanyl)-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide is Cn1nc(-c2ccc(C(=O)NC3CC4CCC3CC4)s2)cc1C(F)(F)F.
What is the InChIKey of N-(2-bicyclo[2.2.2]octanyl)-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide?
The InChIKey is NPMNNYYJEPCHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3OS/c1-24-16(18(19,20)21)9-13(23-24)14-6-7-15(26-14)17(25)22-12-8-10-2-4-11(12)5-3-10/h6-7,9-12H,2-5,8H2,1H3,(H,22,25).
What are the key properties of N-(2-bicyclo[2.2.2]octanyl)-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide?
N-(2-bicyclo[2.2.2]octanyl)-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide has a molecular weight of 383.44 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.2]octanyl)-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 58329684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).