(2R)-1-[4-[1-[3-chloro-4-(2,5-dimethylpyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one

C32H39ClF3N3O3 — CID 129145846

About (2R)-1-[4-[1-[3-chloro-4-(2,5-dimethylpyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one

(2R)-1-[4-[1-[3-chloro-4-(2,5-dimethylpyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one (PubChem CID 129145846) has the molecular formula C32H39ClF3N3O3 and a molecular weight of 606.13 g/mol. Its IUPAC name is (2R)-1-[4-[1-[3-chloro-4-(2,5-dimethylpyrrolidine-1-carbonyl)phenyl]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-(2,5-dimethylpyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one
• PubChem CID: 129145846
• Molecular Formula: C32H39ClF3N3O3
• Molecular Weight: 606.13 g/mol
• Exact Mass: 605.26
• IUPAC Name: (2R)-1-[4-[1-[3-chloro-4-(2,5-dimethylpyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one
• SMILES: CC1CCC(C)N1C(=O)c1ccc(N2CCC(C3CCN(C(=O)[C@](O)(c4ccccc4)C(F)(F)F)CC3)CC2)cc1Cl
• InChI: InChI=1S/C32H39ClF3N3O3/c1-21-8-9-22(2)39(21)29(40)27-11-10-26(20-28(27)33)37-16-12-23(13-17-37)24-14-18-38(19-15-24)30(41)31(42,32(34,35)36)25-6-4-3-5-7-25/h3-7,10-11,20-24,42H,8-9,12-19H2,1-2H3/t21?,22?,31-/m1/s1
• InChIKey: HARURBYQOCILTG-YSBILVTJSA-N
• XLogP: 6.26
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.13
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[1-[3-chloro-4-(2,5-dimethylpyrrolidine-1-carbonyl)phenyl]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-(2,5-dimethylpyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one (CID 129145846) is (2R)-1-[4-[1-[3-chloro-4-(2,5-dimethylpyrrolidine-1-carbonyl)phenyl]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-(2,5-dimethylpyrrolidine-1-carbonyl)phenyl]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-(2,5-dimethylpyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one is CC1CCC(C)N1C(=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-(2,5-dimethylpyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one?

The InChIKey is HARURBYQOCILTG-YSBILVTJSA-N. The full InChI is InChI=1S/C32H39ClF3N3O3/c1-21-8-9-22(2)39(21)29(40)27-11-10-26(20-28(27)33)37-16-12-23(13-17-37)24-14-18-38(19-15-24)30(41)31(42,32(34,35)36)25-6-4-3-5-7-25/h3-7,10-11,20-24,42H,8-9,12-19H2,1-2H3/t21?,22?,31-/m1/s1.

What are the key properties of (2R)-1-[4-[1-[3-chloro-4-(2,5-dimethylpyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one?

(2R)-1-[4-[1-[3-chloro-4-(2,5-dimethylpyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one has a molecular weight of 606.13 g/mol, XLogP of 6.26, 5 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-(2,5-dimethylpyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one is sourced from PubChem (CID 129145846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).