2-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(oxan-4-yl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid

C41H48F5N5O5 — CID 170415230

About 2-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(oxan-4-yl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid

2-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(oxan-4-yl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid (PubChem CID 170415230) has the molecular formula C41H48F5N5O5 and a molecular weight of 785.85 g/mol. Its IUPAC name is 2-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(oxan-4-yl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(oxan-4-yl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
• PubChem CID: 170415230
• Molecular Formula: C41H48F5N5O5
• Molecular Weight: 785.85 g/mol
• Exact Mass: 785.36
• IUPAC Name: 2-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(oxan-4-yl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
• SMILES: O=C(NC1(C(=O)O)C2CC3CC(C2)CC1C3)c1cnc(-c2cn(C3CCC(F)(F)CC3)c3cc(OC4CCN(C5CCOCC5)CC4)ccc23)nc1C(F)(F)F
• InChI: InChI=1S/C41H48F5N5O5/c42-39(43)9-3-28(4-10-39)51-22-33(31-2-1-30(20-34(31)51)56-29-5-11-50(12-6-29)27-7-13-55-14-8-27)36-47-21-32(35(48-36)41(44,45)46)37(52)49-40(38(53)54)25-16-23-15-24(18-25)19-26(40)17-23/h1-2,20-29H,3-19H2,(H,49,52)(H,53,54)
• InChIKey: ZXTYHISOKXVKCL-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 118.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.85
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(oxan-4-yl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid (CID 170415230) is 2-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(oxan-4-yl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid.

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

The canonical SMILES for 2-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(oxan-4-yl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid is O=C(NC1(C(=O)O)C2CC3CC(C2)CC1C3)c1cnc(-c2cn(C3CCC(F)(F)CC3)c3cc(OC4CCN(C5CCOCC5)CC4)ccc23)nc1C(F)(F)F.

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

The InChIKey is ZXTYHISOKXVKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48F5N5O5/c42-39(43)9-3-28(4-10-39)51-22-33(31-2-1-30(20-34(31)51)56-29-5-11-50(12-6-29)27-7-13-55-14-8-27)36-47-21-32(35(48-36)41(44,45)46)37(52)49-40(38(53)54)25-16-23-15-24(18-25)19-26(40)17-23/h1-2,20-29H,3-19H2,(H,49,52)(H,53,54).

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

2-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(oxan-4-yl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid has a molecular weight of 785.85 g/mol, XLogP of 7.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(oxan-4-yl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid is sourced from PubChem (CID 170415230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).