2-(2-pyrrolidin-1-ylethyl)-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

C20H21F6N3O2S — CID 10435316

About 2-(2-pyrrolidin-1-ylethyl)-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

2-(2-pyrrolidin-1-ylethyl)-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (PubChem CID 10435316) has the molecular formula C20H21F6N3O2S and a molecular weight of 481.46 g/mol. Its IUPAC name is 2-(2-pyrrolidin-1-ylethyl)-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-(2-pyrrolidin-1-ylethyl)-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
• PubChem CID: 10435316
• Molecular Formula: C20H21F6N3O2S
• Molecular Weight: 481.46 g/mol
• Exact Mass: 481.13
• IUPAC Name: 2-(2-pyrrolidin-1-ylethyl)-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
• SMILES: CC(NC(=O)c1sc(CCN2CCCC2)nc1C(F)(F)F)c1cccc(OC(F)(F)F)c1
• InChI: InChI=1S/C20H21F6N3O2S/c1-12(13-5-4-6-14(11-13)31-20(24,25)26)27-18(30)16-17(19(21,22)23)28-15(32-16)7-10-29-8-2-3-9-29/h4-6,11-12H,2-3,7-10H2,1H3,(H,27,30)
• InChIKey: PYHXNUQFZVGFOE-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.46
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(2-pyrrolidin-1-ylethyl)-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-(2-pyrrolidin-1-ylethyl)-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (CID 10435316) is 2-(2-pyrrolidin-1-ylethyl)-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-(2-pyrrolidin-1-ylethyl)-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-(2-pyrrolidin-1-ylethyl)-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is CC(NC(=O)c1sc(CCN2CCCC2)nc1C(F)(F)F)c1cccc(OC(F)(F)F)c1.

What is the InChIKey of 2-(2-pyrrolidin-1-ylethyl)-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?

The InChIKey is PYHXNUQFZVGFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F6N3O2S/c1-12(13-5-4-6-14(11-13)31-20(24,25)26)27-18(30)16-17(19(21,22)23)28-15(32-16)7-10-29-8-2-3-9-29/h4-6,11-12H,2-3,7-10H2,1H3,(H,27,30).

What are the key properties of 2-(2-pyrrolidin-1-ylethyl)-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?

2-(2-pyrrolidin-1-ylethyl)-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 481.46 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-pyrrolidin-1-ylethyl)-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 10435316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).