benzene;[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]-3-methylazetidin-3-yl]methoxy]-2-fluorophenyl]-(3-methylpyrrolidin-1-yl)methanone;ethane;formic acid

C36H45Cl2FN2O4 — CID 144996317

About benzene;[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]-3-methylazetidin-3-yl]methoxy]-2-fluorophenyl]-(3-methylpyrrolidin-1-yl)methanone;ethane;formic acid

benzene;[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]-3-methylazetidin-3-yl]methoxy]-2-fluorophenyl]-(3-methylpyrrolidin-1-yl)methanone;ethane;formic acid (PubChem CID 144996317) has the molecular formula C36H45Cl2FN2O4 and a molecular weight of 659.67 g/mol. Its IUPAC name is benzene;[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]-3-methylazetidin-3-yl]methoxy]-2-fluorophenyl]-(3-methylpyrrolidin-1-yl)methanone;ethane;formic acid.

Molecular Properties

• Compound Name: benzene;[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]-3-methylazetidin-3-yl]methoxy]-2-fluorophenyl]-(3-methylpyrrolidin-1-yl)methanone;ethane;formic acid
• PubChem CID: 144996317
• Molecular Formula: C36H45Cl2FN2O4
• Molecular Weight: 659.67 g/mol
• Exact Mass: 658.27
• IUPAC Name: benzene;[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]-3-methylazetidin-3-yl]methoxy]-2-fluorophenyl]-(3-methylpyrrolidin-1-yl)methanone;ethane;formic acid
• SMILES: CC.CC1CCN(C(=O)c2cc(C3CC3)c(OCC3(C)CN(Cc4cc(Cl)cc(Cl)c4)C3)cc2F)C1.O=CO.c1ccccc1
• InChI: InChI=1S/C27H31Cl2FN2O2.C6H6.C2H6.CH2O2/c1-17-5-6-32(12-17)26(33)23-10-22(19-3-4-19)25(11-24(23)30)34-16-27(2)14-31(15-27)13-18-7-20(28)9-21(29)8-18;1-2-4-6-5-3-1;1-2;2-1-3/h7-11,17,19H,3-6,12-16H2,1-2H3;1-6H;1-2H3;1H,(H,2,3)
• InChIKey: IZPLBCAQEGAKII-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.67
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzene;[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]-3-methylazetidin-3-yl]methoxy]-2-fluorophenyl]-(3-methylpyrrolidin-1-yl)methanone;ethane;formic acid?

The IUPAC name of benzene;[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]-3-methylazetidin-3-yl]methoxy]-2-fluorophenyl]-(3-methylpyrrolidin-1-yl)methanone;ethane;formic acid (CID 144996317) is benzene;[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]-3-methylazetidin-3-yl]methoxy]-2-fluorophenyl]-(3-methylpyrrolidin-1-yl)methanone;ethane;formic acid.

What is the SMILES notation for benzene;[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]-3-methylazetidin-3-yl]methoxy]-2-fluorophenyl]-(3-methylpyrrolidin-1-yl)methanone;ethane;formic acid?

The canonical SMILES for benzene;[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]-3-methylazetidin-3-yl]methoxy]-2-fluorophenyl]-(3-methylpyrrolidin-1-yl)methanone;ethane;formic acid is CC.CC1CCN(C(=O)c2cc(C3CC3)c(OCC3(C)CN(Cc4cc(Cl)cc(Cl)c4)C3)cc2F)C1.O=CO.c1ccccc1.

What is the InChIKey of benzene;[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]-3-methylazetidin-3-yl]methoxy]-2-fluorophenyl]-(3-methylpyrrolidin-1-yl)methanone;ethane;formic acid?

The InChIKey is IZPLBCAQEGAKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2FN2O2.C6H6.C2H6.CH2O2/c1-17-5-6-32(12-17)26(33)23-10-22(19-3-4-19)25(11-24(23)30)34-16-27(2)14-31(15-27)13-18-7-20(28)9-21(29)8-18;1-2-4-6-5-3-1;1-2;2-1-3/h7-11,17,19H,3-6,12-16H2,1-2H3;1-6H;1-2H3;1H,(H,2,3).

What are the key properties of benzene;[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]-3-methylazetidin-3-yl]methoxy]-2-fluorophenyl]-(3-methylpyrrolidin-1-yl)methanone;ethane;formic acid?

benzene;[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]-3-methylazetidin-3-yl]methoxy]-2-fluorophenyl]-(3-methylpyrrolidin-1-yl)methanone;ethane;formic acid has a molecular weight of 659.67 g/mol, XLogP of 8.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]-3-methylazetidin-3-yl]methoxy]-2-fluorophenyl]-(3-methylpyrrolidin-1-yl)methanone;ethane;formic acid is sourced from PubChem (CID 144996317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).