N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide

C23H26F3N3OS — CID 29152552

About N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide

N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 29152552) has the molecular formula C23H26F3N3OS and a molecular weight of 449.54 g/mol. Its IUPAC name is N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

• Compound Name: N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide
• PubChem CID: 29152552
• Molecular Formula: C23H26F3N3OS
• Molecular Weight: 449.54 g/mol
• Exact Mass: 449.17
• IUPAC Name: N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide
• SMILES: CN(CC1CCN(CCc2cccc(C(F)(F)F)c2)CC1)C(=O)c1cc2sccc2[nH]1
• InChI: InChI=1S/C23H26F3N3OS/c1-28(22(30)20-14-21-19(27-20)8-12-31-21)15-17-6-10-29(11-7-17)9-5-16-3-2-4-18(13-16)23(24,25)26/h2-4,8,12-14,17,27H,5-7,9-11,15H2,1H3
• InChIKey: MFUCQQMIHHENCZ-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 39.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.54
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide?

The IUPAC name of N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide (CID 29152552) is N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide.

What is the SMILES notation for N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide?

The canonical SMILES for N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide is CN(CC1CCN(CCc2cccc(C(F)(F)F)c2)CC1)C(=O)c1cc2sccc2[nH]1.

What is the InChIKey of N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide?

The InChIKey is MFUCQQMIHHENCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3OS/c1-28(22(30)20-14-21-19(27-20)8-12-31-21)15-17-6-10-29(11-7-17)9-5-16-3-2-4-18(13-16)23(24,25)26/h2-4,8,12-14,17,27H,5-7,9-11,15H2,1H3.

What are the key properties of N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide?

N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 449.54 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 29152552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).