N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]thiophene-2-carboxamide

C29H26F2N6O2S — CID 138585076

About N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]thiophene-2-carboxamide

N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]thiophene-2-carboxamide (PubChem CID 138585076) has the molecular formula C29H26F2N6O2S and a molecular weight of 560.63 g/mol. Its IUPAC name is N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]thiophene-2-carboxamide
• PubChem CID: 138585076
• Molecular Formula: C29H26F2N6O2S
• Molecular Weight: 560.63 g/mol
• Exact Mass: 560.18
• IUPAC Name: N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]thiophene-2-carboxamide
• SMILES: Cc1nnc(-c2cccc(-n3ccc(N(C(=O)c4cccs4)C4CCN(Cc5ccc(F)c(F)c5)CC4)n3)c2)o1
• InChI: InChI=1S/C29H26F2N6O2S/c1-19-32-33-28(39-19)21-4-2-5-23(17-21)36-14-11-27(34-36)37(29(38)26-6-3-15-40-26)22-9-12-35(13-10-22)18-20-7-8-24(30)25(31)16-20/h2-8,11,14-17,22H,9-10,12-13,18H2,1H3
• InChIKey: JDNCTXIGEUBHDF-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 80.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]thiophene-2-carboxamide?

The IUPAC name of N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]thiophene-2-carboxamide (CID 138585076) is N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]thiophene-2-carboxamide.

What is the SMILES notation for N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]thiophene-2-carboxamide?

The canonical SMILES for N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]thiophene-2-carboxamide is Cc1nnc(-c2cccc(-n3ccc(N(C(=O)c4cccs4)C4CCN(Cc5ccc(F)c(F)c5)CC4)n3)c2)o1.

What is the InChIKey of N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]thiophene-2-carboxamide?

The InChIKey is JDNCTXIGEUBHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N6O2S/c1-19-32-33-28(39-19)21-4-2-5-23(17-21)36-14-11-27(34-36)37(29(38)26-6-3-15-40-26)22-9-12-35(13-10-22)18-20-7-8-24(30)25(31)16-20/h2-8,11,14-17,22H,9-10,12-13,18H2,1H3.

What are the key properties of N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]thiophene-2-carboxamide?

N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]thiophene-2-carboxamide has a molecular weight of 560.63 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 138585076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).