N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-cyclopropyl-6-(trifluoromethyl)pyridine-3-carboxamide

C20H22F3N3O2S — CID 44634828

IUPACN-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-cyclopropyl-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCC(C)(C)NC(=O)C(c1ccsc1)N(C(=O)c1ccc(C(F)(F)F)nc1)C1CC1
InChIInChI=1S/C20H22F3N3O2S/c1-19(2,3)25-17(27)16(13-8-9-29-11-13)26(14-5-6-14)18(28)12-4-7-15(24-10-12)20(21,22)23/h4,7-11,14,16H,5-6H2,1-3H3,(H,25,27)
InChIKeyXJHIMNFZKGZZRJ-UHFFFAOYSA-N
MW425.48 g/mol
LogP4.42
Rot. Bonds5

About N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-cyclopropyl-6-(trifluoromethyl)pyridine-3-carboxamide

N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-cyclopropyl-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 44634828) has the molecular formula C20H22F3N3O2S and a molecular weight of 425.48 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-cyclopropyl-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-cyclopropyl-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID44634828
Molecular FormulaC20H22F3N3O2S
Molecular Weight425.48 g/mol
Exact Mass425.14
IUPAC NameN-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-cyclopropyl-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCC(C)(C)NC(=O)C(c1ccsc1)N(C(=O)c1ccc(C(F)(F)F)nc1)C1CC1
InChIInChI=1S/C20H22F3N3O2S/c1-19(2,3)25-17(27)16(13-8-9-29-11-13)26(14-5-6-14)18(28)12-4-7-15(24-10-12)20(21,22)23/h4,7-11,14,16H,5-6H2,1-3H3,(H,25,27)
InChIKeyXJHIMNFZKGZZRJ-UHFFFAOYSA-N
XLogP4.42
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-cyclopropyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-cyclopropyl-6-(trifluoromethyl)pyridine-3-carboxamide (CID 44634828) is N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-cyclopropyl-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-cyclopropyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-cyclopropyl-6-(trifluoromethyl)pyridine-3-carboxamide is CC(C)(C)NC(=O)C(c1ccsc1)N(C(=O)c1ccc(C(F)(F)F)nc1)C1CC1.
What is the InChIKey of N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-cyclopropyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is XJHIMNFZKGZZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2S/c1-19(2,3)25-17(27)16(13-8-9-29-11-13)26(14-5-6-14)18(28)12-4-7-15(24-10-12)20(21,22)23/h4,7-11,14,16H,5-6H2,1-3H3,(H,25,27).
What are the key properties of N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-cyclopropyl-6-(trifluoromethyl)pyridine-3-carboxamide?
N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-cyclopropyl-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 425.48 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-cyclopropyl-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 44634828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).