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

C29H33ClF5N3O3 — CID 135360512

About 2-chloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl]piperidin-4-yl]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]piperidin-1-yl]benzamide (PubChem CID 135360512) has the molecular formula C29H33ClF5N3O3 and a molecular weight of 602.04 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]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]piperidin-1-yl]benzamide
• PubChem CID: 135360512
• Molecular Formula: C29H33ClF5N3O3
• Molecular Weight: 602.04 g/mol
• Exact Mass: 601.21
• IUPAC Name: 2-chloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl]piperidin-4-yl]piperidin-1-yl]benzamide
• SMILES: CN(C)C(=O)c1ccc(N2CCC(C3CCN(C(=O)[C@](O)(c4ccccc4)C(F)(F)C(F)(F)F)CC3)CC2)cc1Cl
• InChI: InChI=1S/C29H33ClF5N3O3/c1-36(2)25(39)23-9-8-22(18-24(23)30)37-14-10-19(11-15-37)20-12-16-38(17-13-20)26(40)27(41,21-6-4-3-5-7-21)28(31,32)29(33,34)35/h3-9,18-20,41H,10-17H2,1-2H3/t27-/m1/s1
• InChIKey: OUSKTCVCXQISMR-HHHXNRCGSA-N
• XLogP: 5.58
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.04
LogP ≤ 5	5.58
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]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]piperidin-1-yl]benzamide (CID 135360512) is 2-chloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl]piperidin-4-yl]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]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]piperidin-1-yl]benzamide is CN(C)C(=O)c1ccc(N2CCC(C3CCN(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]piperidin-1-yl]benzamide?

The InChIKey is OUSKTCVCXQISMR-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H33ClF5N3O3/c1-36(2)25(39)23-9-8-22(18-24(23)30)37-14-10-19(11-15-37)20-12-16-38(17-13-20)26(40)27(41,21-6-4-3-5-7-21)28(31,32)29(33,34)35/h3-9,18-20,41H,10-17H2,1-2H3/t27-/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]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]piperidin-1-yl]benzamide has a molecular weight of 602.04 g/mol, XLogP of 5.58, 6 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]piperidin-1-yl]benzamide is sourced from PubChem (CID 135360512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).