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

C39H42F9N5O4 — CID 170415619

IUPAC2-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(2,2,3,3-tetrafluoropropyl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
SMILESO=C(NC1(C(=O)O)C2CC3CC(C2)CC1C3)c1cnc(-c2cn(C3CCC(F)(F)CC3)c3cc(OC4CCN(CC(F)(F)C(F)F)CC4)ccc23)nc1C(F)(F)F
InChIInChI=1S/C39H42F9N5O4/c40-34(41)37(44,45)19-52-9-5-25(6-10-52)57-26-1-2-27-29(18-53(30(27)16-26)24-3-7-36(42,43)8-4-24)32-49-17-28(31(50-32)39(46,47)48)33(54)51-38(35(55)56)22-12-20-11-21(14-22)15-23(38)13-20/h1-2,16-18,20-25,34H,3-15,19H2,(H,51,54)(H,55,56)
InChIKeyJISRDRIMHRYBRL-UHFFFAOYSA-N
MW815.78 g/mol
LogP8.62
Rot. Bonds10

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

2-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(2,2,3,3-tetrafluoropropyl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid (PubChem CID 170415619) has the molecular formula C39H42F9N5O4 and a molecular weight of 815.78 g/mol. Its IUPAC name is 2-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(2,2,3,3-tetrafluoropropyl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(2,2,3,3-tetrafluoropropyl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
PubChem CID170415619
Molecular FormulaC39H42F9N5O4
Molecular Weight815.78 g/mol
Exact Mass815.31
IUPAC Name2-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(2,2,3,3-tetrafluoropropyl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
SMILESO=C(NC1(C(=O)O)C2CC3CC(C2)CC1C3)c1cnc(-c2cn(C3CCC(F)(F)CC3)c3cc(OC4CCN(CC(F)(F)C(F)F)CC4)ccc23)nc1C(F)(F)F
InChIInChI=1S/C39H42F9N5O4/c40-34(41)37(44,45)19-52-9-5-25(6-10-52)57-26-1-2-27-29(18-53(30(27)16-26)24-3-7-36(42,43)8-4-24)32-49-17-28(31(50-32)39(46,47)48)33(54)51-38(35(55)56)22-12-20-11-21(14-22)15-23(38)13-20/h1-2,16-18,20-25,34H,3-15,19H2,(H,51,54)(H,55,56)
InChIKeyJISRDRIMHRYBRL-UHFFFAOYSA-N
XLogP8.62
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.78
LogP ≤ 58.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

2-[[2-[6-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-1-(4,4-difluorocyclohexyl)indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
CID 170415661
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
6-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(oxolan-3-yl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid
CID 170419644
6-[[2-[1-(4,4-difluorocyclohexyl)-6-(oxan-4-yloxy)indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-ethylbicyclo[3.2.1]octane-6-carboxylic acid
CID 170420017
2-[7-[[[2-[1-(4,4-difluorocyclohexyl)-6-(1,1-dioxothian-4-yl)oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]methyl]-3-bicyclo[3.3.1]nonanyl]acetic acid
CID 170419859
7-[[2-[1-(4,4-difluorocyclohexyl)-6-(4-methylsulfonylcyclohexyl)oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid
CID 170419716
2-[[2-[6-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxy-1-pentan-3-ylindol-3-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
CID 170416000
2-[[6-[1-(oxolan-3-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]tricyclo[4.3.1.13,8]undecane-2-carboxylic acid
CID 170415442
6-[[2-[1-(4,4-difluorocyclohexyl)-6-(2-pyrimidin-2-ylethoxy)indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-ethylbicyclo[3.2.1]octane-6-carboxylic acid
CID 170419869
6-[[6-[1-cyclopropyl-6-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid
CID 170419992
6-[[6-[6-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1-(8-oxabicyclo[3.2.1]octan-3-yl)indol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid
CID 170419945
6-[[6-[1-(4,4-difluorocyclohexyl)-7-fluoro-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid
CID 170419501

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(2,2,3,3-tetrafluoropropyl)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-(2,2,3,3-tetrafluoropropyl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid (CID 170415619) is 2-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(2,2,3,3-tetrafluoropropyl)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-(2,2,3,3-tetrafluoropropyl)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-(2,2,3,3-tetrafluoropropyl)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(CC(F)(F)C(F)F)CC4)ccc23)nc1C(F)(F)F.
What is the InChIKey of 2-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(2,2,3,3-tetrafluoropropyl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?
The InChIKey is JISRDRIMHRYBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42F9N5O4/c40-34(41)37(44,45)19-52-9-5-25(6-10-52)57-26-1-2-27-29(18-53(30(27)16-26)24-3-7-36(42,43)8-4-24)32-49-17-28(31(50-32)39(46,47)48)33(54)51-38(35(55)56)22-12-20-11-21(14-22)15-23(38)13-20/h1-2,16-18,20-25,34H,3-15,19H2,(H,51,54)(H,55,56).
What are the key properties of 2-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(2,2,3,3-tetrafluoropropyl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?
2-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(2,2,3,3-tetrafluoropropyl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid has a molecular weight of 815.78 g/mol, XLogP of 8.62, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(2,2,3,3-tetrafluoropropyl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid is sourced from PubChem (CID 170415619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).