1-benzyl-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-thiophen-2-ylpyrazole-4-carboxamide

C27H26F2N4OS — CID 55836832

About 1-benzyl-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-thiophen-2-ylpyrazole-4-carboxamide

1-benzyl-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-thiophen-2-ylpyrazole-4-carboxamide (PubChem CID 55836832) has the molecular formula C27H26F2N4OS and a molecular weight of 492.60 g/mol. Its IUPAC name is 1-benzyl-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-thiophen-2-ylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-benzyl-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-thiophen-2-ylpyrazole-4-carboxamide
• PubChem CID: 55836832
• Molecular Formula: C27H26F2N4OS
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.18
• IUPAC Name: 1-benzyl-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-thiophen-2-ylpyrazole-4-carboxamide
• SMILES: O=C(NC1CCN(Cc2ccc(F)c(F)c2)CC1)c1cn(Cc2ccccc2)nc1-c1cccs1
• InChI: InChI=1S/C27H26F2N4OS/c28-23-9-8-20(15-24(23)29)16-32-12-10-21(11-13-32)30-27(34)22-18-33(17-19-5-2-1-3-6-19)31-26(22)25-7-4-14-35-25/h1-9,14-15,18,21H,10-13,16-17H2,(H,30,34)
• InChIKey: PHWREFXTNRJCQV-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.60
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-thiophen-2-ylpyrazole-4-carboxamide?

The IUPAC name of 1-benzyl-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-thiophen-2-ylpyrazole-4-carboxamide (CID 55836832) is 1-benzyl-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-thiophen-2-ylpyrazole-4-carboxamide.

What is the SMILES notation for 1-benzyl-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-thiophen-2-ylpyrazole-4-carboxamide?

The canonical SMILES for 1-benzyl-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-thiophen-2-ylpyrazole-4-carboxamide is O=C(NC1CCN(Cc2ccc(F)c(F)c2)CC1)c1cn(Cc2ccccc2)nc1-c1cccs1.

What is the InChIKey of 1-benzyl-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-thiophen-2-ylpyrazole-4-carboxamide?

The InChIKey is PHWREFXTNRJCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4OS/c28-23-9-8-20(15-24(23)29)16-32-12-10-21(11-13-32)30-27(34)22-18-33(17-19-5-2-1-3-6-19)31-26(22)25-7-4-14-35-25/h1-9,14-15,18,21H,10-13,16-17H2,(H,30,34).

What are the key properties of 1-benzyl-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-thiophen-2-ylpyrazole-4-carboxamide?

1-benzyl-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-thiophen-2-ylpyrazole-4-carboxamide has a molecular weight of 492.60 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-thiophen-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 55836832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).