methyl 1-[2-chloro-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]piperidin-1-yl]benzoyl]pyrrolidine-2-carboxylate

C32H37ClF3N3O5 — CID 129145838

About methyl 1-[2-chloro-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]piperidin-1-yl]benzoyl]pyrrolidine-2-carboxylate

methyl 1-[2-chloro-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]piperidin-1-yl]benzoyl]pyrrolidine-2-carboxylate (PubChem CID 129145838) has the molecular formula C32H37ClF3N3O5 and a molecular weight of 636.11 g/mol. Its IUPAC name is methyl 1-[2-chloro-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]piperidin-1-yl]benzoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[2-chloro-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]piperidin-1-yl]benzoyl]pyrrolidine-2-carboxylate
• PubChem CID: 129145838
• Molecular Formula: C32H37ClF3N3O5
• Molecular Weight: 636.11 g/mol
• Exact Mass: 635.24
• IUPAC Name: methyl 1-[2-chloro-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]piperidin-1-yl]benzoyl]pyrrolidine-2-carboxylate
• SMILES: COC(=O)C1CCCN1C(=O)c1ccc(N2CCC(C3CCN(C(=O)[C@](O)(c4ccccc4)C(F)(F)F)CC3)CC2)cc1Cl
• InChI: InChI=1S/C32H37ClF3N3O5/c1-44-29(41)27-8-5-15-39(27)28(40)25-10-9-24(20-26(25)33)37-16-11-21(12-17-37)22-13-18-38(19-14-22)30(42)31(43,32(34,35)36)23-6-3-2-4-7-23/h2-4,6-7,9-10,20-22,27,43H,5,8,11-19H2,1H3/t27?,31-/m1/s1
• InChIKey: VJEHABPIVRIJJQ-SLJLDQLWSA-N
• XLogP: 5.02
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.11
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-chloro-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]piperidin-1-yl]benzoyl]pyrrolidine-2-carboxylate?

The IUPAC name of methyl 1-[2-chloro-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]piperidin-1-yl]benzoyl]pyrrolidine-2-carboxylate (CID 129145838) is methyl 1-[2-chloro-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]piperidin-1-yl]benzoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for methyl 1-[2-chloro-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]piperidin-1-yl]benzoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for methyl 1-[2-chloro-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]piperidin-1-yl]benzoyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)c1ccc(N2CCC(C3CCN(C(=O)[C@](O)(c4ccccc4)C(F)(F)F)CC3)CC2)cc1Cl.

What is the InChIKey of methyl 1-[2-chloro-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]piperidin-1-yl]benzoyl]pyrrolidine-2-carboxylate?

The InChIKey is VJEHABPIVRIJJQ-SLJLDQLWSA-N. The full InChI is InChI=1S/C32H37ClF3N3O5/c1-44-29(41)27-8-5-15-39(27)28(40)25-10-9-24(20-26(25)33)37-16-11-21(12-17-37)22-13-18-38(19-14-22)30(42)31(43,32(34,35)36)23-6-3-2-4-7-23/h2-4,6-7,9-10,20-22,27,43H,5,8,11-19H2,1H3/t27?,31-/m1/s1.

What are the key properties of methyl 1-[2-chloro-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]piperidin-1-yl]benzoyl]pyrrolidine-2-carboxylate?

methyl 1-[2-chloro-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]piperidin-1-yl]benzoyl]pyrrolidine-2-carboxylate has a molecular weight of 636.11 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[2-chloro-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]piperidin-1-yl]benzoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 129145838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).