5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide

C25H29Cl2FN2O5S — CID 118111342

About 5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide

5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 118111342) has the molecular formula C25H29Cl2FN2O5S and a molecular weight of 559.49 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

• Compound Name: 5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
• PubChem CID: 118111342
• Molecular Formula: C25H29Cl2FN2O5S
• Molecular Weight: 559.49 g/mol
• Exact Mass: 558.12
• IUPAC Name: 5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
• SMILES: CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN([C@H](CO)c3cc(Cl)cc(Cl)c3)CC2)cc1F
• InChI: InChI=1S/C25H29Cl2FN2O5S/c1-36(33,34)29-25(32)21-11-20(16-2-3-16)24(12-22(21)28)35-14-15-4-6-30(7-5-15)23(13-31)17-8-18(26)10-19(27)9-17/h8-12,15-16,23,31H,2-7,13-14H2,1H3,(H,29,32)/t23-/m1/s1
• InChIKey: DHFLDZDCXCPNAT-HSZRJFAPSA-N
• XLogP: 4.52
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.49
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide?

The IUPAC name of 5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide (CID 118111342) is 5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide.

What is the SMILES notation for 5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide?

The canonical SMILES for 5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN([C@H](CO)c3cc(Cl)cc(Cl)c3)CC2)cc1F.

What is the InChIKey of 5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide?

The InChIKey is DHFLDZDCXCPNAT-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H29Cl2FN2O5S/c1-36(33,34)29-25(32)21-11-20(16-2-3-16)24(12-22(21)28)35-14-15-4-6-30(7-5-15)23(13-31)17-8-18(26)10-19(27)9-17/h8-12,15-16,23,31H,2-7,13-14H2,1H3,(H,29,32)/t23-/m1/s1.

What are the key properties of 5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide?

5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 559.49 g/mol, XLogP of 4.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 118111342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).