2-chloro-N,N-dimethyl-4-[4-[[1-[(2R)-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide

C30H35ClF5N3O3 — CID 137355297

About 2-chloro-N,N-dimethyl-4-[4-[[1-[(2R)-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide

2-chloro-N,N-dimethyl-4-[4-[[1-[(2R)-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide (PubChem CID 137355297) has the molecular formula C30H35ClF5N3O3 and a molecular weight of 616.07 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-4-[4-[[1-[(2R)-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N,N-dimethyl-4-[4-[[1-[(2R)-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
• PubChem CID: 137355297
• Molecular Formula: C30H35ClF5N3O3
• Molecular Weight: 616.07 g/mol
• Exact Mass: 615.23
• IUPAC Name: 2-chloro-N,N-dimethyl-4-[4-[[1-[(2R)-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
• SMILES: CN(C)C(=O)c1ccc(N2CCC(CC3CCN(C(=O)[C@](O)(c4ccccc4)C(F)(F)C(F)(F)F)CC3)CC2)cc1Cl
• InChI: InChI=1S/C30H35ClF5N3O3/c1-37(2)26(40)24-9-8-23(19-25(24)31)38-14-10-20(11-15-38)18-21-12-16-39(17-13-21)27(41)28(42,22-6-4-3-5-7-22)29(32,33)30(34,35)36/h3-9,19-21,42H,10-18H2,1-2H3/t28-/m1/s1
• InChIKey: FYPZSSFLDJATIS-MUUNZHRXSA-N
• XLogP: 5.97
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.07
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-dimethyl-4-[4-[[1-[(2R)-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide?

The IUPAC name of 2-chloro-N,N-dimethyl-4-[4-[[1-[(2R)-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide (CID 137355297) is 2-chloro-N,N-dimethyl-4-[4-[[1-[(2R)-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide.

What is the SMILES notation for 2-chloro-N,N-dimethyl-4-[4-[[1-[(2R)-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide?

The canonical SMILES for 2-chloro-N,N-dimethyl-4-[4-[[1-[(2R)-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide is CN(C)C(=O)c1ccc(N2CCC(CC3CCN(C(=O)[C@](O)(c4ccccc4)C(F)(F)C(F)(F)F)CC3)CC2)cc1Cl.

What is the InChIKey of 2-chloro-N,N-dimethyl-4-[4-[[1-[(2R)-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide?

The InChIKey is FYPZSSFLDJATIS-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H35ClF5N3O3/c1-37(2)26(40)24-9-8-23(19-25(24)31)38-14-10-20(11-15-38)18-21-12-16-39(17-13-21)27(41)28(42,22-6-4-3-5-7-22)29(32,33)30(34,35)36/h3-9,19-21,42H,10-18H2,1-2H3/t28-/m1/s1.

What are the key properties of 2-chloro-N,N-dimethyl-4-[4-[[1-[(2R)-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide?

2-chloro-N,N-dimethyl-4-[4-[[1-[(2R)-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide has a molecular weight of 616.07 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N,N-dimethyl-4-[4-[[1-[(2R)-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide is sourced from PubChem (CID 137355297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).