(1R)-N-(4-fluorophenyl)-1'-(3-fluorophenyl)sulfonyl-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-2-carboxamide

C31H39F2N3O5S — CID 146899678

About (1R)-N-(4-fluorophenyl)-1'-(3-fluorophenyl)sulfonyl-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-2-carboxamide

(1R)-N-(4-fluorophenyl)-1'-(3-fluorophenyl)sulfonyl-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-2-carboxamide (PubChem CID 146899678) has the molecular formula C31H39F2N3O5S and a molecular weight of 603.73 g/mol. Its IUPAC name is (1R)-N-(4-fluorophenyl)-1'-(3-fluorophenyl)sulfonyl-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-2-carboxamide.

Molecular Properties

• Compound Name: (1R)-N-(4-fluorophenyl)-1'-(3-fluorophenyl)sulfonyl-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-2-carboxamide
• PubChem CID: 146899678
• Molecular Formula: C31H39F2N3O5S
• Molecular Weight: 603.73 g/mol
• Exact Mass: 603.26
• IUPAC Name: (1R)-N-(4-fluorophenyl)-1'-(3-fluorophenyl)sulfonyl-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-2-carboxamide
• SMILES: COC1CCC2C(C1)CC1C2C2(CCN(S(=O)(=O)c3cccc(F)c3)CC2)CN(C(=O)Nc2ccc(F)cc2)[C@H]1CO
• InChI: InChI=1S/C31H39F2N3O5S/c1-41-24-9-10-26-20(15-24)16-27-28(18-37)36(30(38)34-23-7-5-21(32)6-8-23)19-31(29(26)27)11-13-35(14-12-31)42(39,40)25-4-2-3-22(33)17-25/h2-8,17,20,24,26-29,37H,9-16,18-19H2,1H3,(H,34,38)/t20?,24?,26?,27?,28-,29?/m0/s1
• InChIKey: ODOJRPSCGZIPAR-JGXBXUGDSA-N
• XLogP: 4.71
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.73
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R)-N-(4-fluorophenyl)-1'-(3-fluorophenyl)sulfonyl-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-2-carboxamide?

The IUPAC name of (1R)-N-(4-fluorophenyl)-1'-(3-fluorophenyl)sulfonyl-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-2-carboxamide (CID 146899678) is (1R)-N-(4-fluorophenyl)-1'-(3-fluorophenyl)sulfonyl-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-2-carboxamide.

What is the SMILES notation for (1R)-N-(4-fluorophenyl)-1'-(3-fluorophenyl)sulfonyl-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-2-carboxamide?

The canonical SMILES for (1R)-N-(4-fluorophenyl)-1'-(3-fluorophenyl)sulfonyl-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-2-carboxamide is COC1CCC2C(C1)CC1C2C2(CCN(S(=O)(=O)c3cccc(F)c3)CC2)CN(C(=O)Nc2ccc(F)cc2)[C@H]1CO.

What is the InChIKey of (1R)-N-(4-fluorophenyl)-1'-(3-fluorophenyl)sulfonyl-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-2-carboxamide?

The InChIKey is ODOJRPSCGZIPAR-JGXBXUGDSA-N. The full InChI is InChI=1S/C31H39F2N3O5S/c1-41-24-9-10-26-20(15-24)16-27-28(18-37)36(30(38)34-23-7-5-21(32)6-8-23)19-31(29(26)27)11-13-35(14-12-31)42(39,40)25-4-2-3-22(33)17-25/h2-8,17,20,24,26-29,37H,9-16,18-19H2,1H3,(H,34,38)/t20?,24?,26?,27?,28-,29?/m0/s1.

What are the key properties of (1R)-N-(4-fluorophenyl)-1'-(3-fluorophenyl)sulfonyl-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-2-carboxamide?

(1R)-N-(4-fluorophenyl)-1'-(3-fluorophenyl)sulfonyl-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-2-carboxamide has a molecular weight of 603.73 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-N-(4-fluorophenyl)-1'-(3-fluorophenyl)sulfonyl-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-2-carboxamide is sourced from PubChem (CID 146899678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).