N-[4-[1-[(2R)-2-acetamido-3-(3,4,5-trifluorophenyl)propanoyl]piperidin-4-yl]phenyl]-2-(2,5-dimethylphenoxy)acetamide

C32H34F3N3O4 — CID 171683907

About N-[4-[1-[(2R)-2-acetamido-3-(3,4,5-trifluorophenyl)propanoyl]piperidin-4-yl]phenyl]-2-(2,5-dimethylphenoxy)acetamide

N-[4-[1-[(2R)-2-acetamido-3-(3,4,5-trifluorophenyl)propanoyl]piperidin-4-yl]phenyl]-2-(2,5-dimethylphenoxy)acetamide (PubChem CID 171683907) has the molecular formula C32H34F3N3O4 and a molecular weight of 581.64 g/mol. Its IUPAC name is N-[4-[1-[(2R)-2-acetamido-3-(3,4,5-trifluorophenyl)propanoyl]piperidin-4-yl]phenyl]-2-(2,5-dimethylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[4-[1-[(2R)-2-acetamido-3-(3,4,5-trifluorophenyl)propanoyl]piperidin-4-yl]phenyl]-2-(2,5-dimethylphenoxy)acetamide
• PubChem CID: 171683907
• Molecular Formula: C32H34F3N3O4
• Molecular Weight: 581.64 g/mol
• Exact Mass: 581.25
• IUPAC Name: N-[4-[1-[(2R)-2-acetamido-3-(3,4,5-trifluorophenyl)propanoyl]piperidin-4-yl]phenyl]-2-(2,5-dimethylphenoxy)acetamide
• SMILES: CC(=O)N[C@H](Cc1cc(F)c(F)c(F)c1)C(=O)N1CCC(c2ccc(NC(=O)COc3cc(C)ccc3C)cc2)CC1
• InChI: InChI=1S/C32H34F3N3O4/c1-19-4-5-20(2)29(14-19)42-18-30(40)37-25-8-6-23(7-9-25)24-10-12-38(13-11-24)32(41)28(36-21(3)39)17-22-15-26(33)31(35)27(34)16-22/h4-9,14-16,24,28H,10-13,17-18H2,1-3H3,(H,36,39)(H,37,40)/t28-/m1/s1
• InChIKey: QZVZQXYEUHEQAI-MUUNZHRXSA-N
• XLogP: 5.19
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.64
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[(2R)-2-acetamido-3-(3,4,5-trifluorophenyl)propanoyl]piperidin-4-yl]phenyl]-2-(2,5-dimethylphenoxy)acetamide?

The IUPAC name of N-[4-[1-[(2R)-2-acetamido-3-(3,4,5-trifluorophenyl)propanoyl]piperidin-4-yl]phenyl]-2-(2,5-dimethylphenoxy)acetamide (CID 171683907) is N-[4-[1-[(2R)-2-acetamido-3-(3,4,5-trifluorophenyl)propanoyl]piperidin-4-yl]phenyl]-2-(2,5-dimethylphenoxy)acetamide.

What is the SMILES notation for N-[4-[1-[(2R)-2-acetamido-3-(3,4,5-trifluorophenyl)propanoyl]piperidin-4-yl]phenyl]-2-(2,5-dimethylphenoxy)acetamide?

The canonical SMILES for N-[4-[1-[(2R)-2-acetamido-3-(3,4,5-trifluorophenyl)propanoyl]piperidin-4-yl]phenyl]-2-(2,5-dimethylphenoxy)acetamide is CC(=O)N[C@H](Cc1cc(F)c(F)c(F)c1)C(=O)N1CCC(c2ccc(NC(=O)COc3cc(C)ccc3C)cc2)CC1.

What is the InChIKey of N-[4-[1-[(2R)-2-acetamido-3-(3,4,5-trifluorophenyl)propanoyl]piperidin-4-yl]phenyl]-2-(2,5-dimethylphenoxy)acetamide?

The InChIKey is QZVZQXYEUHEQAI-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H34F3N3O4/c1-19-4-5-20(2)29(14-19)42-18-30(40)37-25-8-6-23(7-9-25)24-10-12-38(13-11-24)32(41)28(36-21(3)39)17-22-15-26(33)31(35)27(34)16-22/h4-9,14-16,24,28H,10-13,17-18H2,1-3H3,(H,36,39)(H,37,40)/t28-/m1/s1.

What are the key properties of N-[4-[1-[(2R)-2-acetamido-3-(3,4,5-trifluorophenyl)propanoyl]piperidin-4-yl]phenyl]-2-(2,5-dimethylphenoxy)acetamide?

N-[4-[1-[(2R)-2-acetamido-3-(3,4,5-trifluorophenyl)propanoyl]piperidin-4-yl]phenyl]-2-(2,5-dimethylphenoxy)acetamide has a molecular weight of 581.64 g/mol, XLogP of 5.19, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-[(2R)-2-acetamido-3-(3,4,5-trifluorophenyl)propanoyl]piperidin-4-yl]phenyl]-2-(2,5-dimethylphenoxy)acetamide is sourced from PubChem (CID 171683907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).