N-[(1R)-1-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-2-carboxamide

C27H30F2N2O2S — CID 42377601

About N-[(1R)-1-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-2-carboxamide

N-[(1R)-1-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-2-carboxamide (PubChem CID 42377601) has the molecular formula C27H30F2N2O2S and a molecular weight of 484.61 g/mol. Its IUPAC name is N-[(1R)-1-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-2-carboxamide
• PubChem CID: 42377601
• Molecular Formula: C27H30F2N2O2S
• Molecular Weight: 484.61 g/mol
• Exact Mass: 484.20
• IUPAC Name: N-[(1R)-1-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-2-carboxamide
• SMILES: COc1cc(CN2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3cccs3)CC2)ccc1F
• InChI: InChI=1S/C27H30F2N2O2S/c1-30(27(32)26-8-5-15-34-26)24(17-21-6-3-4-7-22(21)28)20-11-13-31(14-12-20)18-19-9-10-23(29)25(16-19)33-2/h3-10,15-16,20,24H,11-14,17-18H2,1-2H3/t24-/m1/s1
• InChIKey: PNHUZFOMUGWULX-XMMPIXPASA-N
• XLogP: 5.63
• TPSA: 32.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.61
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-2-carboxamide?

The IUPAC name of N-[(1R)-1-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-2-carboxamide (CID 42377601) is N-[(1R)-1-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-2-carboxamide.

What is the SMILES notation for N-[(1R)-1-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-2-carboxamide?

The canonical SMILES for N-[(1R)-1-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-2-carboxamide is COc1cc(CN2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3cccs3)CC2)ccc1F.

What is the InChIKey of N-[(1R)-1-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-2-carboxamide?

The InChIKey is PNHUZFOMUGWULX-XMMPIXPASA-N. The full InChI is InChI=1S/C27H30F2N2O2S/c1-30(27(32)26-8-5-15-34-26)24(17-21-6-3-4-7-22(21)28)20-11-13-31(14-12-20)18-19-9-10-23(29)25(16-19)33-2/h3-10,15-16,20,24H,11-14,17-18H2,1-2H3/t24-/m1/s1.

What are the key properties of N-[(1R)-1-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-2-carboxamide?

N-[(1R)-1-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-2-carboxamide has a molecular weight of 484.61 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 42377601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).