(2R)-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-3-(2,4-dichlorophenyl)-2-[(6-methyl-2-pyridinyl)amino]propan-1-one;formic acid

C34H41Cl3N4O6 — CID 25175589

About (2R)-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-3-(2,4-dichlorophenyl)-2-[(6-methyl-2-pyridinyl)amino]propan-1-one;formic acid

(2R)-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-3-(2,4-dichlorophenyl)-2-[(6-methyl-2-pyridinyl)amino]propan-1-one;formic acid (PubChem CID 25175589) has the molecular formula C34H41Cl3N4O6 and a molecular weight of 708.08 g/mol. Its IUPAC name is (2R)-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-3-(2,4-dichlorophenyl)-2-[(6-methyl-2-pyridinyl)amino]propan-1-one;formic acid.

Molecular Properties

• Compound Name: (2R)-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-3-(2,4-dichlorophenyl)-2-[(6-methyl-2-pyridinyl)amino]propan-1-one;formic acid
• PubChem CID: 25175589
• Molecular Formula: C34H41Cl3N4O6
• Molecular Weight: 708.08 g/mol
• Exact Mass: 706.21
• IUPAC Name: (2R)-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-3-(2,4-dichlorophenyl)-2-[(6-methyl-2-pyridinyl)amino]propan-1-one;formic acid
• SMILES: Cc1cccc(N[C@H](Cc2ccc(Cl)cc2Cl)C(=O)N2CCC(c3ccc(Cl)cc3OCCN3CCCC3)CC2)n1.O=CO.O=CO
• InChI: InChI=1S/C32H37Cl3N4O2.2CH2O2/c1-22-5-4-6-31(36-22)37-29(19-24-7-8-25(33)20-28(24)35)32(40)39-15-11-23(12-16-39)27-10-9-26(34)21-30(27)41-18-17-38-13-2-3-14-38;2*2-1-3/h4-10,20-21,23,29H,2-3,11-19H2,1H3,(H,36,37);2*1H,(H,2,3)/t29-;;/m1../s1
• InChIKey: WYGMFJPACAYCFF-SYXKTQFYSA-N
• XLogP: 6.66
• TPSA: 132.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.08
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-3-(2,4-dichlorophenyl)-2-[(6-methyl-2-pyridinyl)amino]propan-1-one;formic acid?

The IUPAC name of (2R)-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-3-(2,4-dichlorophenyl)-2-[(6-methyl-2-pyridinyl)amino]propan-1-one;formic acid (CID 25175589) is (2R)-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-3-(2,4-dichlorophenyl)-2-[(6-methyl-2-pyridinyl)amino]propan-1-one;formic acid.

What is the SMILES notation for (2R)-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-3-(2,4-dichlorophenyl)-2-[(6-methyl-2-pyridinyl)amino]propan-1-one;formic acid?

The canonical SMILES for (2R)-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-3-(2,4-dichlorophenyl)-2-[(6-methyl-2-pyridinyl)amino]propan-1-one;formic acid is Cc1cccc(N[C@H](Cc2ccc(Cl)cc2Cl)C(=O)N2CCC(c3ccc(Cl)cc3OCCN3CCCC3)CC2)n1.O=CO.O=CO.

What is the InChIKey of (2R)-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-3-(2,4-dichlorophenyl)-2-[(6-methyl-2-pyridinyl)amino]propan-1-one;formic acid?

The InChIKey is WYGMFJPACAYCFF-SYXKTQFYSA-N. The full InChI is InChI=1S/C32H37Cl3N4O2.2CH2O2/c1-22-5-4-6-31(36-22)37-29(19-24-7-8-25(33)20-28(24)35)32(40)39-15-11-23(12-16-39)27-10-9-26(34)21-30(27)41-18-17-38-13-2-3-14-38;2*2-1-3/h4-10,20-21,23,29H,2-3,11-19H2,1H3,(H,36,37);2*1H,(H,2,3)/t29-;;/m1../s1.

What are the key properties of (2R)-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-3-(2,4-dichlorophenyl)-2-[(6-methyl-2-pyridinyl)amino]propan-1-one;formic acid?

(2R)-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-3-(2,4-dichlorophenyl)-2-[(6-methyl-2-pyridinyl)amino]propan-1-one;formic acid has a molecular weight of 708.08 g/mol, XLogP of 6.66, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-3-(2,4-dichlorophenyl)-2-[(6-methyl-2-pyridinyl)amino]propan-1-one;formic acid is sourced from PubChem (CID 25175589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).