7-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid

C38H41F10N5O4 — CID 170420182

About 7-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid

7-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid (PubChem CID 170420182) has the molecular formula C38H41F10N5O4 and a molecular weight of 821.76 g/mol. Its IUPAC name is 7-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid
• PubChem CID: 170420182
• Molecular Formula: C38H41F10N5O4
• Molecular Weight: 821.76 g/mol
• Exact Mass: 821.30
• IUPAC Name: 7-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid
• SMILES: O=C(NC1CC2CC(C1)CC(C(=O)O)C2)c1cnc(-c2cn(C3CCC(F)(F)CC3)c3cc(OC4CCN(CC(F)(F)C(F)(F)F)CC4)ccc23)nc1C(F)(F)F
• InChI: InChI=1S/C38H41F10N5O4/c39-35(40)7-3-24(4-8-35)53-18-29(27-2-1-26(16-30(27)53)57-25-5-9-52(10-6-25)19-36(41,42)38(46,47)48)32-49-17-28(31(51-32)37(43,44)45)33(54)50-23-14-20-11-21(15-23)13-22(12-20)34(55)56/h1-2,16-18,20-25H,3-15,19H2,(H,50,54)(H,55,56)
• InChIKey: OOYZJSVJNNPCEK-UHFFFAOYSA-N
• XLogP: 8.92
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.76
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid?

The IUPAC name of 7-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid (CID 170420182) is 7-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid.

What is the SMILES notation for 7-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid?

The canonical SMILES for 7-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid is O=C(NC1CC2CC(C1)CC(C(=O)O)C2)c1cnc(-c2cn(C3CCC(F)(F)CC3)c3cc(OC4CCN(CC(F)(F)C(F)(F)F)CC4)ccc23)nc1C(F)(F)F.

What is the InChIKey of 7-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid?

The InChIKey is OOYZJSVJNNPCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41F10N5O4/c39-35(40)7-3-24(4-8-35)53-18-29(27-2-1-26(16-30(27)53)57-25-5-9-52(10-6-25)19-36(41,42)38(46,47)48)32-49-17-28(31(51-32)37(43,44)45)33(54)50-23-14-20-11-21(15-23)13-22(12-20)34(55)56/h1-2,16-18,20-25H,3-15,19H2,(H,50,54)(H,55,56).

What are the key properties of 7-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid?

7-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid has a molecular weight of 821.76 g/mol, XLogP of 8.92, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid is sourced from PubChem (CID 170420182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).