[4-[[1-[1-(3-chloro-5-methylphenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone;formic acid

C31H39ClF2N2O5 — CID 144996352

About [4-[[1-[1-(3-chloro-5-methylphenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone;formic acid

[4-[[1-[1-(3-chloro-5-methylphenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone;formic acid (PubChem CID 144996352) has the molecular formula C31H39ClF2N2O5 and a molecular weight of 593.11 g/mol. Its IUPAC name is [4-[[1-[1-(3-chloro-5-methylphenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone;formic acid.

Molecular Properties

• Compound Name: [4-[[1-[1-(3-chloro-5-methylphenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone;formic acid
• PubChem CID: 144996352
• Molecular Formula: C31H39ClF2N2O5
• Molecular Weight: 593.11 g/mol
• Exact Mass: 592.25
• IUPAC Name: [4-[[1-[1-(3-chloro-5-methylphenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone;formic acid
• SMILES: COCC(c1cc(C)cc(Cl)c1)N1CCC(COc2cc(F)c(C(=O)N3CCC(F)C3)cc2C2CC2)CC1.O=CO
• InChI: InChI=1S/C30H37ClF2N2O3.CH2O2/c1-19-11-22(13-23(31)12-19)28(18-37-2)34-8-5-20(6-9-34)17-38-29-15-27(33)26(14-25(29)21-3-4-21)30(36)35-10-7-24(32)16-35;2-1-3/h11-15,20-21,24,28H,3-10,16-18H2,1-2H3;1H,(H,2,3)
• InChIKey: DCVOOYIOESTRHT-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.11
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[1-[1-(3-chloro-5-methylphenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone;formic acid?

The IUPAC name of [4-[[1-[1-(3-chloro-5-methylphenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone;formic acid (CID 144996352) is [4-[[1-[1-(3-chloro-5-methylphenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone;formic acid.

What is the SMILES notation for [4-[[1-[1-(3-chloro-5-methylphenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone;formic acid?

The canonical SMILES for [4-[[1-[1-(3-chloro-5-methylphenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone;formic acid is COCC(c1cc(C)cc(Cl)c1)N1CCC(COc2cc(F)c(C(=O)N3CCC(F)C3)cc2C2CC2)CC1.O=CO.

What is the InChIKey of [4-[[1-[1-(3-chloro-5-methylphenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone;formic acid?

The InChIKey is DCVOOYIOESTRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClF2N2O3.CH2O2/c1-19-11-22(13-23(31)12-19)28(18-37-2)34-8-5-20(6-9-34)17-38-29-15-27(33)26(14-25(29)21-3-4-21)30(36)35-10-7-24(32)16-35;2-1-3/h11-15,20-21,24,28H,3-10,16-18H2,1-2H3;1H,(H,2,3).

What are the key properties of [4-[[1-[1-(3-chloro-5-methylphenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone;formic acid?

[4-[[1-[1-(3-chloro-5-methylphenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone;formic acid has a molecular weight of 593.11 g/mol, XLogP of 6.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[1-[1-(3-chloro-5-methylphenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone;formic acid is sourced from PubChem (CID 144996352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).