(2R)-1-[4-[1-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutan-1-one

C31H35ClF5N3O3 — CID 129146110

About (2R)-1-[4-[1-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutan-1-one

(2R)-1-[4-[1-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutan-1-one (PubChem CID 129146110) has the molecular formula C31H35ClF5N3O3 and a molecular weight of 628.08 g/mol. Its IUPAC name is (2R)-1-[4-[1-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutan-1-one.

Molecular Properties

• Compound Name: (2R)-1-[4-[1-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutan-1-one
• PubChem CID: 129146110
• Molecular Formula: C31H35ClF5N3O3
• Molecular Weight: 628.08 g/mol
• Exact Mass: 627.23
• IUPAC Name: (2R)-1-[4-[1-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutan-1-one
• SMILES: O=C(c1ccc(N2CCC(C3CCN(C(=O)[C@](O)(c4ccccc4)C(F)(F)C(F)(F)F)CC3)CC2)cc1Cl)N1CCCC1
• InChI: InChI=1S/C31H35ClF5N3O3/c32-26-20-24(8-9-25(26)27(41)39-14-4-5-15-39)38-16-10-21(11-17-38)22-12-18-40(19-13-22)28(42)29(43,23-6-2-1-3-7-23)30(33,34)31(35,36)37/h1-3,6-9,20-22,43H,4-5,10-19H2/t29-/m1/s1
• InChIKey: WAIOHFSUAKKIKU-GDLZYMKVSA-N
• XLogP: 6.12
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.08
LogP ≤ 5	6.12
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 (2R)-1-[4-[1-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutan-1-one?

The IUPAC name of (2R)-1-[4-[1-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutan-1-one (CID 129146110) is (2R)-1-[4-[1-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutan-1-one.

What is the SMILES notation for (2R)-1-[4-[1-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutan-1-one?

The canonical SMILES for (2R)-1-[4-[1-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutan-1-one is O=C(c1ccc(N2CCC(C3CCN(C(=O)[C@](O)(c4ccccc4)C(F)(F)C(F)(F)F)CC3)CC2)cc1Cl)N1CCCC1.

What is the InChIKey of (2R)-1-[4-[1-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutan-1-one?

The InChIKey is WAIOHFSUAKKIKU-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H35ClF5N3O3/c32-26-20-24(8-9-25(26)27(41)39-14-4-5-15-39)38-16-10-21(11-17-38)22-12-18-40(19-13-22)28(42)29(43,23-6-2-1-3-7-23)30(33,34)31(35,36)37/h1-3,6-9,20-22,43H,4-5,10-19H2/t29-/m1/s1.

What are the key properties of (2R)-1-[4-[1-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutan-1-one?

(2R)-1-[4-[1-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutan-1-one has a molecular weight of 628.08 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-[1-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutan-1-one is sourced from PubChem (CID 129146110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).