methyl (2S)-1-[5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate

C29H32Cl2F2N2O4 — CID 130192330

About methyl (2S)-1-[5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate (PubChem CID 130192330) has the molecular formula C29H32Cl2F2N2O4 and a molecular weight of 581.49 g/mol. Its IUPAC name is methyl (2S)-1-[5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-1-[5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate
• PubChem CID: 130192330
• Molecular Formula: C29H32Cl2F2N2O4
• Molecular Weight: 581.49 g/mol
• Exact Mass: 580.17
• IUPAC Name: methyl (2S)-1-[5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate
• SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(OCC2CCN(Cc3cc(F)c(Cl)cc3Cl)CC2)cc1F
• InChI: InChI=1S/C29H32Cl2F2N2O4/c1-38-29(37)26-3-2-8-35(26)28(36)21-12-20(18-4-5-18)27(14-24(21)32)39-16-17-6-9-34(10-7-17)15-19-11-25(33)23(31)13-22(19)30/h11-14,17-18,26H,2-10,15-16H2,1H3/t26-/m0/s1
• InChIKey: RAJXBFSRDQFIDJ-SANMLTNESA-N
• XLogP: 6.22
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.49
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate?

The IUPAC name of methyl (2S)-1-[5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate (CID 130192330) is methyl (2S)-1-[5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2S)-1-[5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2S)-1-[5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(OCC2CCN(Cc3cc(F)c(Cl)cc3Cl)CC2)cc1F.

What is the InChIKey of methyl (2S)-1-[5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate?

The InChIKey is RAJXBFSRDQFIDJ-SANMLTNESA-N. The full InChI is InChI=1S/C29H32Cl2F2N2O4/c1-38-29(37)26-3-2-8-35(26)28(36)21-12-20(18-4-5-18)27(14-24(21)32)39-16-17-6-9-34(10-7-17)15-19-11-25(33)23(31)13-22(19)30/h11-14,17-18,26H,2-10,15-16H2,1H3/t26-/m0/s1.

What are the key properties of methyl (2S)-1-[5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate?

methyl (2S)-1-[5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate has a molecular weight of 581.49 g/mol, XLogP of 6.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-1-[5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 130192330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).