tert-butyl 4-[[5-[[2-(difluoromethoxy)-5-(methoxymethyl)phenyl]methylcarbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxymethyl]piperidine-1-carboxylate

C32H41F2N5O6 — CID 90155970

About tert-butyl 4-[[5-[[2-(difluoromethoxy)-5-(methoxymethyl)phenyl]methylcarbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[5-[[2-(difluoromethoxy)-5-(methoxymethyl)phenyl]methylcarbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 90155970) has the molecular formula C32H41F2N5O6 and a molecular weight of 629.71 g/mol. Its IUPAC name is tert-butyl 4-[[5-[[2-(difluoromethoxy)-5-(methoxymethyl)phenyl]methylcarbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[5-[[2-(difluoromethoxy)-5-(methoxymethyl)phenyl]methylcarbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxymethyl]piperidine-1-carboxylate
• PubChem CID: 90155970
• Molecular Formula: C32H41F2N5O6
• Molecular Weight: 629.71 g/mol
• Exact Mass: 629.30
• IUPAC Name: tert-butyl 4-[[5-[[2-(difluoromethoxy)-5-(methoxymethyl)phenyl]methylcarbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxymethyl]piperidine-1-carboxylate
• SMILES: COCc1ccc(OC(F)F)c(CNC(=O)Nc2c(C)c(OCC3CCN(C(=O)OC(C)(C)C)CC3)nn2-c2ccccc2)c1
• InChI: InChI=1S/C32H41F2N5O6/c1-21-27(36-30(40)35-18-24-17-23(19-42-5)11-12-26(24)44-29(33)34)39(25-9-7-6-8-10-25)37-28(21)43-20-22-13-15-38(16-14-22)31(41)45-32(2,3)4/h6-12,17,22,29H,13-16,18-20H2,1-5H3,(H2,35,36,40)
• InChIKey: RWOXKAGKKNFYQV-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 116.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.71
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-[[2-(difluoromethoxy)-5-(methoxymethyl)phenyl]methylcarbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxymethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[5-[[2-(difluoromethoxy)-5-(methoxymethyl)phenyl]methylcarbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxymethyl]piperidine-1-carboxylate (CID 90155970) is tert-butyl 4-[[5-[[2-(difluoromethoxy)-5-(methoxymethyl)phenyl]methylcarbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxymethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[5-[[2-(difluoromethoxy)-5-(methoxymethyl)phenyl]methylcarbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxymethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[5-[[2-(difluoromethoxy)-5-(methoxymethyl)phenyl]methylcarbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxymethyl]piperidine-1-carboxylate is COCc1ccc(OC(F)F)c(CNC(=O)Nc2c(C)c(OCC3CCN(C(=O)OC(C)(C)C)CC3)nn2-c2ccccc2)c1.

What is the InChIKey of tert-butyl 4-[[5-[[2-(difluoromethoxy)-5-(methoxymethyl)phenyl]methylcarbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxymethyl]piperidine-1-carboxylate?

The InChIKey is RWOXKAGKKNFYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F2N5O6/c1-21-27(36-30(40)35-18-24-17-23(19-42-5)11-12-26(24)44-29(33)34)39(25-9-7-6-8-10-25)37-28(21)43-20-22-13-15-38(16-14-22)31(41)45-32(2,3)4/h6-12,17,22,29H,13-16,18-20H2,1-5H3,(H2,35,36,40).

What are the key properties of tert-butyl 4-[[5-[[2-(difluoromethoxy)-5-(methoxymethyl)phenyl]methylcarbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxymethyl]piperidine-1-carboxylate?

tert-butyl 4-[[5-[[2-(difluoromethoxy)-5-(methoxymethyl)phenyl]methylcarbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 629.71 g/mol, XLogP of 6.28, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[5-[[2-(difluoromethoxy)-5-(methoxymethyl)phenyl]methylcarbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 90155970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).