4-[3-[[[6-[1-(4,4-difluorocyclohexyl)-6-[1-(oxetan-3-yl)piperidin-3-yl]oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]-5-methylcyclohexyl]-3-methylbutanoic acid

C42H53F5N4O5 — CID 170419530

IUPAC4-[3-[[[6-[1-(4,4-difluorocyclohexyl)-6-[1-(oxetan-3-yl)piperidin-3-yl]oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]-5-methylcyclohexyl]-3-methylbutanoic acid
SMILESCC(CC(=O)O)CC1CC(C)CC(CNC(=O)c2ccc(-c3cn(C4CCC(F)(F)CC4)c4cc(OC5CCCN(C6COC6)C5)ccc34)nc2C(F)(F)F)C1
InChIInChI=1S/C42H53F5N4O5/c1-25-14-27(15-26(2)17-38(52)53)18-28(16-25)20-48-40(54)34-7-8-36(49-39(34)42(45,46)47)35-22-51(29-9-11-41(43,44)12-10-29)37-19-31(5-6-33(35)37)56-32-4-3-13-50(21-32)30-23-55-24-30/h5-8,19,22,25-30,32H,3-4,9-18,20-21,23-24H2,1-2H3,(H,48,54)(H,52,53)
InChIKeySSGYCTUJKYHPCR-UHFFFAOYSA-N
MW788.90 g/mol
LogP9.00
Rot. Bonds12

About 4-[3-[[[6-[1-(4,4-difluorocyclohexyl)-6-[1-(oxetan-3-yl)piperidin-3-yl]oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]-5-methylcyclohexyl]-3-methylbutanoic acid

4-[3-[[[6-[1-(4,4-difluorocyclohexyl)-6-[1-(oxetan-3-yl)piperidin-3-yl]oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]-5-methylcyclohexyl]-3-methylbutanoic acid (PubChem CID 170419530) has the molecular formula C42H53F5N4O5 and a molecular weight of 788.90 g/mol. Its IUPAC name is 4-[3-[[[6-[1-(4,4-difluorocyclohexyl)-6-[1-(oxetan-3-yl)piperidin-3-yl]oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]-5-methylcyclohexyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[3-[[[6-[1-(4,4-difluorocyclohexyl)-6-[1-(oxetan-3-yl)piperidin-3-yl]oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]-5-methylcyclohexyl]-3-methylbutanoic acid
PubChem CID170419530
Molecular FormulaC42H53F5N4O5
Molecular Weight788.90 g/mol
Exact Mass788.39
IUPAC Name4-[3-[[[6-[1-(4,4-difluorocyclohexyl)-6-[1-(oxetan-3-yl)piperidin-3-yl]oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]-5-methylcyclohexyl]-3-methylbutanoic acid
SMILESCC(CC(=O)O)CC1CC(C)CC(CNC(=O)c2ccc(-c3cn(C4CCC(F)(F)CC4)c4cc(OC5CCCN(C6COC6)C5)ccc34)nc2C(F)(F)F)C1
InChIInChI=1S/C42H53F5N4O5/c1-25-14-27(15-26(2)17-38(52)53)18-28(16-25)20-48-40(54)34-7-8-36(49-39(34)42(45,46)47)35-22-51(29-9-11-41(43,44)12-10-29)37-19-31(5-6-33(35)37)56-32-4-3-13-50(21-32)30-23-55-24-30/h5-8,19,22,25-30,32H,3-4,9-18,20-21,23-24H2,1-2H3,(H,48,54)(H,52,53)
InChIKeySSGYCTUJKYHPCR-UHFFFAOYSA-N
XLogP9.00
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.90
LogP ≤ 59.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[3-[[[6-[1-(4,4-difluorocyclohexyl)-6-[1-(oxetan-3-yl)piperidin-3-yl]oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]-5-methylcyclohexyl]-3-methylbutanoic acid with MolForge

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Related Compounds

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
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-[[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-[[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
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
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
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
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
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
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
6-[[6-[1-(2-methoxyphenyl)-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 170419847
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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[[6-[1-(4,4-difluorocyclohexyl)-6-[1-(oxetan-3-yl)piperidin-3-yl]oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]-5-methylcyclohexyl]-3-methylbutanoic acid?
The IUPAC name of 4-[3-[[[6-[1-(4,4-difluorocyclohexyl)-6-[1-(oxetan-3-yl)piperidin-3-yl]oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]-5-methylcyclohexyl]-3-methylbutanoic acid (CID 170419530) is 4-[3-[[[6-[1-(4,4-difluorocyclohexyl)-6-[1-(oxetan-3-yl)piperidin-3-yl]oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]-5-methylcyclohexyl]-3-methylbutanoic acid.
What is the SMILES notation for 4-[3-[[[6-[1-(4,4-difluorocyclohexyl)-6-[1-(oxetan-3-yl)piperidin-3-yl]oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]-5-methylcyclohexyl]-3-methylbutanoic acid?
The canonical SMILES for 4-[3-[[[6-[1-(4,4-difluorocyclohexyl)-6-[1-(oxetan-3-yl)piperidin-3-yl]oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]-5-methylcyclohexyl]-3-methylbutanoic acid is CC(CC(=O)O)CC1CC(C)CC(CNC(=O)c2ccc(-c3cn(C4CCC(F)(F)CC4)c4cc(OC5CCCN(C6COC6)C5)ccc34)nc2C(F)(F)F)C1.
What is the InChIKey of 4-[3-[[[6-[1-(4,4-difluorocyclohexyl)-6-[1-(oxetan-3-yl)piperidin-3-yl]oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]-5-methylcyclohexyl]-3-methylbutanoic acid?
The InChIKey is SSGYCTUJKYHPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53F5N4O5/c1-25-14-27(15-26(2)17-38(52)53)18-28(16-25)20-48-40(54)34-7-8-36(49-39(34)42(45,46)47)35-22-51(29-9-11-41(43,44)12-10-29)37-19-31(5-6-33(35)37)56-32-4-3-13-50(21-32)30-23-55-24-30/h5-8,19,22,25-30,32H,3-4,9-18,20-21,23-24H2,1-2H3,(H,48,54)(H,52,53).
What are the key properties of 4-[3-[[[6-[1-(4,4-difluorocyclohexyl)-6-[1-(oxetan-3-yl)piperidin-3-yl]oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]-5-methylcyclohexyl]-3-methylbutanoic acid?
4-[3-[[[6-[1-(4,4-difluorocyclohexyl)-6-[1-(oxetan-3-yl)piperidin-3-yl]oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]-5-methylcyclohexyl]-3-methylbutanoic acid has a molecular weight of 788.90 g/mol, XLogP of 9.00, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[[6-[1-(4,4-difluorocyclohexyl)-6-[1-(oxetan-3-yl)piperidin-3-yl]oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]-5-methylcyclohexyl]-3-methylbutanoic acid is sourced from PubChem (CID 170419530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).