N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(2,4-difluorophenyl)-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide

C36H49F2N5O3 — CID 68562042

About N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(2,4-difluorophenyl)-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide

N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(2,4-difluorophenyl)-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide (PubChem CID 68562042) has the molecular formula C36H49F2N5O3 and a molecular weight of 637.82 g/mol. Its IUPAC name is N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(2,4-difluorophenyl)-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(2,4-difluorophenyl)-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide
• PubChem CID: 68562042
• Molecular Formula: C36H49F2N5O3
• Molecular Weight: 637.82 g/mol
• Exact Mass: 637.38
• IUPAC Name: N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(2,4-difluorophenyl)-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide
• SMILES: CC(=O)N1CCC(N(CC(C)C)C2CCN(C(=O)[C@@H](Cc3ccc(F)cc3F)NC(=O)CC3NCCc4ccccc43)CC2)CC1
• InChI: InChI=1S/C36H49F2N5O3/c1-24(2)23-43(29-11-16-41(17-12-29)25(3)44)30-13-18-42(19-14-30)36(46)34(20-27-8-9-28(37)21-32(27)38)40-35(45)22-33-31-7-5-4-6-26(31)10-15-39-33/h4-9,21,24,29-30,33-34,39H,10-20,22-23H2,1-3H3,(H,40,45)/t33?,34-/m1/s1
• InChIKey: XRIBDUPKXCGUNO-MUADHRSZSA-N
• XLogP: 4.23
• TPSA: 84.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.82
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(2,4-difluorophenyl)-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide?

The IUPAC name of N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(2,4-difluorophenyl)-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide (CID 68562042) is N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(2,4-difluorophenyl)-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide.

What is the SMILES notation for N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(2,4-difluorophenyl)-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide?

The canonical SMILES for N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(2,4-difluorophenyl)-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide is CC(=O)N1CCC(N(CC(C)C)C2CCN(C(=O)[C@@H](Cc3ccc(F)cc3F)NC(=O)CC3NCCc4ccccc43)CC2)CC1.

What is the InChIKey of N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(2,4-difluorophenyl)-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide?

The InChIKey is XRIBDUPKXCGUNO-MUADHRSZSA-N. The full InChI is InChI=1S/C36H49F2N5O3/c1-24(2)23-43(29-11-16-41(17-12-29)25(3)44)30-13-18-42(19-14-30)36(46)34(20-27-8-9-28(37)21-32(27)38)40-35(45)22-33-31-7-5-4-6-26(31)10-15-39-33/h4-9,21,24,29-30,33-34,39H,10-20,22-23H2,1-3H3,(H,40,45)/t33?,34-/m1/s1.

What are the key properties of N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(2,4-difluorophenyl)-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide?

N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(2,4-difluorophenyl)-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide has a molecular weight of 637.82 g/mol, XLogP of 4.23, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(2,4-difluorophenyl)-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide is sourced from PubChem (CID 68562042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).