5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2-methoxyethyl]-4-methylpiperidin-4-yl]methoxy]-2-fluoro-N-methylsulfanylbenzamide

C27H33Cl2FN2O3S — CID 144850757

About 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2-methoxyethyl]-4-methylpiperidin-4-yl]methoxy]-2-fluoro-N-methylsulfanylbenzamide

5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2-methoxyethyl]-4-methylpiperidin-4-yl]methoxy]-2-fluoro-N-methylsulfanylbenzamide (PubChem CID 144850757) has the molecular formula C27H33Cl2FN2O3S and a molecular weight of 555.54 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2-methoxyethyl]-4-methylpiperidin-4-yl]methoxy]-2-fluoro-N-methylsulfanylbenzamide.

Molecular Properties

• Compound Name: 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2-methoxyethyl]-4-methylpiperidin-4-yl]methoxy]-2-fluoro-N-methylsulfanylbenzamide
• PubChem CID: 144850757
• Molecular Formula: C27H33Cl2FN2O3S
• Molecular Weight: 555.54 g/mol
• Exact Mass: 554.16
• IUPAC Name: 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2-methoxyethyl]-4-methylpiperidin-4-yl]methoxy]-2-fluoro-N-methylsulfanylbenzamide
• SMILES: COCC(c1cc(Cl)cc(Cl)c1)N1CCC(C)(COc2cc(F)c(C(=O)NSC)cc2C2CC2)CC1
• InChI: InChI=1S/C27H33Cl2FN2O3S/c1-27(6-8-32(9-7-27)24(15-34-2)18-10-19(28)12-20(29)11-18)16-35-25-14-23(30)22(26(33)31-36-3)13-21(25)17-4-5-17/h10-14,17,24H,4-9,15-16H2,1-3H3,(H,31,33)
• InChIKey: SUNLCTCEQILRLE-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.54
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2-methoxyethyl]-4-methylpiperidin-4-yl]methoxy]-2-fluoro-N-methylsulfanylbenzamide?

The IUPAC name of 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2-methoxyethyl]-4-methylpiperidin-4-yl]methoxy]-2-fluoro-N-methylsulfanylbenzamide (CID 144850757) is 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2-methoxyethyl]-4-methylpiperidin-4-yl]methoxy]-2-fluoro-N-methylsulfanylbenzamide.

What is the SMILES notation for 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2-methoxyethyl]-4-methylpiperidin-4-yl]methoxy]-2-fluoro-N-methylsulfanylbenzamide?

The canonical SMILES for 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2-methoxyethyl]-4-methylpiperidin-4-yl]methoxy]-2-fluoro-N-methylsulfanylbenzamide is COCC(c1cc(Cl)cc(Cl)c1)N1CCC(C)(COc2cc(F)c(C(=O)NSC)cc2C2CC2)CC1.

What is the InChIKey of 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2-methoxyethyl]-4-methylpiperidin-4-yl]methoxy]-2-fluoro-N-methylsulfanylbenzamide?

The InChIKey is SUNLCTCEQILRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2FN2O3S/c1-27(6-8-32(9-7-27)24(15-34-2)18-10-19(28)12-20(29)11-18)16-35-25-14-23(30)22(26(33)31-36-3)13-21(25)17-4-5-17/h10-14,17,24H,4-9,15-16H2,1-3H3,(H,31,33).

What are the key properties of 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2-methoxyethyl]-4-methylpiperidin-4-yl]methoxy]-2-fluoro-N-methylsulfanylbenzamide?

5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2-methoxyethyl]-4-methylpiperidin-4-yl]methoxy]-2-fluoro-N-methylsulfanylbenzamide has a molecular weight of 555.54 g/mol, XLogP of 6.89, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2-methoxyethyl]-4-methylpiperidin-4-yl]methoxy]-2-fluoro-N-methylsulfanylbenzamide is sourced from PubChem (CID 144850757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).