tert-butyl 4-[3-(2,3-difluoro-4-methylphenyl)-4-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-methylpyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate

C33H48F2N4O5 — CID 178145423

About tert-butyl 4-[3-(2,3-difluoro-4-methylphenyl)-4-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-methylpyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate

tert-butyl 4-[3-(2,3-difluoro-4-methylphenyl)-4-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-methylpyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate (PubChem CID 178145423) has the molecular formula C33H48F2N4O5 and a molecular weight of 618.77 g/mol. Its IUPAC name is tert-butyl 4-[3-(2,3-difluoro-4-methylphenyl)-4-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-methylpyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-(2,3-difluoro-4-methylphenyl)-4-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-methylpyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate
• PubChem CID: 178145423
• Molecular Formula: C33H48F2N4O5
• Molecular Weight: 618.77 g/mol
• Exact Mass: 618.36
• IUPAC Name: tert-butyl 4-[3-(2,3-difluoro-4-methylphenyl)-4-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-methylpyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate
• SMILES: Cc1ccc(-c2nn(C3CCN(C(=O)OC(C)(C)C)C(C)(C)C3)c(C)c2C2(O)CCN(C(=O)OC(C)(C)C)CC2)c(F)c1F
• InChI: InChI=1S/C33H48F2N4O5/c1-20-11-12-23(26(35)25(20)34)27-24(33(42)14-17-37(18-15-33)28(40)43-30(3,4)5)21(2)39(36-27)22-13-16-38(32(9,10)19-22)29(41)44-31(6,7)8/h11-12,22,42H,13-19H2,1-10H3
• InChIKey: XFSQTFLENQQEBC-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 97.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.77
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(2,3-difluoro-4-methylphenyl)-4-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-methylpyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-(2,3-difluoro-4-methylphenyl)-4-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-methylpyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate (CID 178145423) is tert-butyl 4-[3-(2,3-difluoro-4-methylphenyl)-4-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-methylpyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-(2,3-difluoro-4-methylphenyl)-4-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-methylpyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-(2,3-difluoro-4-methylphenyl)-4-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-methylpyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate is Cc1ccc(-c2nn(C3CCN(C(=O)OC(C)(C)C)C(C)(C)C3)c(C)c2C2(O)CCN(C(=O)OC(C)(C)C)CC2)c(F)c1F.

What is the InChIKey of tert-butyl 4-[3-(2,3-difluoro-4-methylphenyl)-4-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-methylpyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate?

The InChIKey is XFSQTFLENQQEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48F2N4O5/c1-20-11-12-23(26(35)25(20)34)27-24(33(42)14-17-37(18-15-33)28(40)43-30(3,4)5)21(2)39(36-27)22-13-16-38(32(9,10)19-22)29(41)44-31(6,7)8/h11-12,22,42H,13-19H2,1-10H3.

What are the key properties of tert-butyl 4-[3-(2,3-difluoro-4-methylphenyl)-4-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-methylpyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate?

tert-butyl 4-[3-(2,3-difluoro-4-methylphenyl)-4-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-methylpyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate has a molecular weight of 618.77 g/mol, XLogP of 7.01, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-(2,3-difluoro-4-methylphenyl)-4-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-methylpyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate is sourced from PubChem (CID 178145423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).