(2R)-1-[4-[1-(3-chloro-4-propan-2-ylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one

C28H34ClF3N2O4S — CID 129145999

About (2R)-1-[4-[1-(3-chloro-4-propan-2-ylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one

(2R)-1-[4-[1-(3-chloro-4-propan-2-ylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one (PubChem CID 129145999) has the molecular formula C28H34ClF3N2O4S and a molecular weight of 587.10 g/mol. Its IUPAC name is (2R)-1-[4-[1-(3-chloro-4-propan-2-ylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one.

Molecular Properties

• Compound Name: (2R)-1-[4-[1-(3-chloro-4-propan-2-ylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one
• PubChem CID: 129145999
• Molecular Formula: C28H34ClF3N2O4S
• Molecular Weight: 587.10 g/mol
• Exact Mass: 586.19
• IUPAC Name: (2R)-1-[4-[1-(3-chloro-4-propan-2-ylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one
• SMILES: CC(C)S(=O)(=O)c1ccc(N2CCC(C3CCN(C(=O)[C@](O)(c4ccccc4)C(F)(F)F)CC3)CC2)cc1Cl
• InChI: InChI=1S/C28H34ClF3N2O4S/c1-19(2)39(37,38)25-9-8-23(18-24(25)29)33-14-10-20(11-15-33)21-12-16-34(17-13-21)26(35)27(36,28(30,31)32)22-6-4-3-5-7-22/h3-9,18-21,36H,10-17H2,1-2H3/t27-/m1/s1
• InChIKey: ZVGRYFSAWYOOQM-HHHXNRCGSA-N
• XLogP: 5.43
• TPSA: 77.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.10
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[1-(3-chloro-4-propan-2-ylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one?

The IUPAC name of (2R)-1-[4-[1-(3-chloro-4-propan-2-ylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one (CID 129145999) is (2R)-1-[4-[1-(3-chloro-4-propan-2-ylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one.

What is the SMILES notation for (2R)-1-[4-[1-(3-chloro-4-propan-2-ylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one?

The canonical SMILES for (2R)-1-[4-[1-(3-chloro-4-propan-2-ylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one is CC(C)S(=O)(=O)c1ccc(N2CCC(C3CCN(C(=O)[C@](O)(c4ccccc4)C(F)(F)F)CC3)CC2)cc1Cl.

What is the InChIKey of (2R)-1-[4-[1-(3-chloro-4-propan-2-ylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one?

The InChIKey is ZVGRYFSAWYOOQM-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H34ClF3N2O4S/c1-19(2)39(37,38)25-9-8-23(18-24(25)29)33-14-10-20(11-15-33)21-12-16-34(17-13-21)26(35)27(36,28(30,31)32)22-6-4-3-5-7-22/h3-9,18-21,36H,10-17H2,1-2H3/t27-/m1/s1.

What are the key properties of (2R)-1-[4-[1-(3-chloro-4-propan-2-ylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one?

(2R)-1-[4-[1-(3-chloro-4-propan-2-ylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one has a molecular weight of 587.10 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-[1-(3-chloro-4-propan-2-ylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one is sourced from PubChem (CID 129145999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).