4-[2-(N-[(1S)-3,3-difluorocyclohexyl]anilino)-2-oxoethyl]-1-(2,3-dihydroindole-1-carbonyl)piperidine-4-carboxylic acid

C29H33F2N3O4 — CID 170414125

IUPAC4-[2-(N-[(1S)-3,3-difluorocyclohexyl]anilino)-2-oxoethyl]-1-(2,3-dihydroindole-1-carbonyl)piperidine-4-carboxylic acid
SMILESO=C(N1CCC(CC(=O)N(c2ccccc2)[C@H]2CCCC(F)(F)C2)(C(=O)O)CC1)N1CCc2ccccc21
InChIInChI=1S/C29H33F2N3O4/c30-29(31)13-6-10-23(19-29)34(22-8-2-1-3-9-22)25(35)20-28(26(36)37)14-17-32(18-15-28)27(38)33-16-12-21-7-4-5-11-24(21)33/h1-5,7-9,11,23H,6,10,12-20H2,(H,36,37)/t23-/m0/s1
InChIKeyBYWPXSURWIJTOP-QHCPKHFHSA-N
MW525.60 g/mol
LogP5.34
Rot. Bonds5

About 4-[2-(N-[(1S)-3,3-difluorocyclohexyl]anilino)-2-oxoethyl]-1-(2,3-dihydroindole-1-carbonyl)piperidine-4-carboxylic acid

4-[2-(N-[(1S)-3,3-difluorocyclohexyl]anilino)-2-oxoethyl]-1-(2,3-dihydroindole-1-carbonyl)piperidine-4-carboxylic acid (PubChem CID 170414125) has the molecular formula C29H33F2N3O4 and a molecular weight of 525.60 g/mol. Its IUPAC name is 4-[2-(N-[(1S)-3,3-difluorocyclohexyl]anilino)-2-oxoethyl]-1-(2,3-dihydroindole-1-carbonyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[2-(N-[(1S)-3,3-difluorocyclohexyl]anilino)-2-oxoethyl]-1-(2,3-dihydroindole-1-carbonyl)piperidine-4-carboxylic acid
PubChem CID170414125
Molecular FormulaC29H33F2N3O4
Molecular Weight525.60 g/mol
Exact Mass525.24
IUPAC Name4-[2-(N-[(1S)-3,3-difluorocyclohexyl]anilino)-2-oxoethyl]-1-(2,3-dihydroindole-1-carbonyl)piperidine-4-carboxylic acid
SMILESO=C(N1CCC(CC(=O)N(c2ccccc2)[C@H]2CCCC(F)(F)C2)(C(=O)O)CC1)N1CCc2ccccc21
InChIInChI=1S/C29H33F2N3O4/c30-29(31)13-6-10-23(19-29)34(22-8-2-1-3-9-22)25(35)20-28(26(36)37)14-17-32(18-15-28)27(38)33-16-12-21-7-4-5-11-24(21)33/h1-5,7-9,11,23H,6,10,12-20H2,(H,36,37)/t23-/m0/s1
InChIKeyBYWPXSURWIJTOP-QHCPKHFHSA-N
XLogP5.34
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.60
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[2-(N-[(1S)-3,3-difluorocyclohexyl]anilino)-2-oxoethyl]-1-(2,3-dihydroindole-1-carbonyl)piperidine-4-carboxylic acid with MolForge

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Related Compounds

1-(5-fluoro-2,3-dihydroindole-1-carbonyl)-4-[2-[N-(oxan-4-yl)anilino]-2-oxoethyl]piperidine-4-carboxylic acid
CID 170355545
4-[2-(N-[(1R)-3,3-difluorocyclohexyl]anilino)-2-oxoethyl]-1-[2,2-difluoro-2-(2-fluorophenyl)acetyl]piperidine-4-carboxylic acid
CID 175966846
1-[(4-cyclopropylphenyl)methyl]-4-[2-(N-(3,3-difluorocyclohexyl)anilino)-2-oxoethyl]piperidine-4-carboxylic acid
CID 170355438
4-(2,2-difluoroethyl)-1-(2,3-dihydroindole-1-carbonyl)piperidine-4-carboxylic acid
CID 166266296
methyl 4-[2-(N-(3,3-difluorocyclohexyl)anilino)-2-oxoethyl]piperidine-4-carboxylate
CID 170342147
2-[4-acetyl-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]-N-(3,3-difluorocyclohexyl)-N-phenylacetamide
CID 170414329
4-[2-(N-cyclohexylanilino)-2-oxoethyl]-1-[ethyl-(4-fluorophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 170355389
4-[2-(N-cyclohexyl-4-fluoroanilino)-2-oxoethyl]-1-[(4-fluorophenyl)-methylcarbamoyl]piperidine-4-carboxylic acid
CID 170355523
methyl 1-(2,3-dihydroindole-1-carbonyl)-4-[2-(4-fluoro-N-(3-fluorophenyl)anilino)-2-oxoethyl]piperidine-4-carboxylate
CID 170355559
4-[2-(N-cyclohexylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-4-(1-hydroxyethenyl)-N-methylpiperidine-1-carboxamide
CID 170414295
2-[cyclopentyl(2,3-dihydroindole-1-carbonyl)amino]acetic acid
CID 61189507
2-[3-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 163354238

Frequently Asked Questions

What is the IUPAC name of 4-[2-(N-[(1S)-3,3-difluorocyclohexyl]anilino)-2-oxoethyl]-1-(2,3-dihydroindole-1-carbonyl)piperidine-4-carboxylic acid?
The IUPAC name of 4-[2-(N-[(1S)-3,3-difluorocyclohexyl]anilino)-2-oxoethyl]-1-(2,3-dihydroindole-1-carbonyl)piperidine-4-carboxylic acid (CID 170414125) is 4-[2-(N-[(1S)-3,3-difluorocyclohexyl]anilino)-2-oxoethyl]-1-(2,3-dihydroindole-1-carbonyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-[2-(N-[(1S)-3,3-difluorocyclohexyl]anilino)-2-oxoethyl]-1-(2,3-dihydroindole-1-carbonyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-[2-(N-[(1S)-3,3-difluorocyclohexyl]anilino)-2-oxoethyl]-1-(2,3-dihydroindole-1-carbonyl)piperidine-4-carboxylic acid is O=C(N1CCC(CC(=O)N(c2ccccc2)[C@H]2CCCC(F)(F)C2)(C(=O)O)CC1)N1CCc2ccccc21.
What is the InChIKey of 4-[2-(N-[(1S)-3,3-difluorocyclohexyl]anilino)-2-oxoethyl]-1-(2,3-dihydroindole-1-carbonyl)piperidine-4-carboxylic acid?
The InChIKey is BYWPXSURWIJTOP-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H33F2N3O4/c30-29(31)13-6-10-23(19-29)34(22-8-2-1-3-9-22)25(35)20-28(26(36)37)14-17-32(18-15-28)27(38)33-16-12-21-7-4-5-11-24(21)33/h1-5,7-9,11,23H,6,10,12-20H2,(H,36,37)/t23-/m0/s1.
What are the key properties of 4-[2-(N-[(1S)-3,3-difluorocyclohexyl]anilino)-2-oxoethyl]-1-(2,3-dihydroindole-1-carbonyl)piperidine-4-carboxylic acid?
4-[2-(N-[(1S)-3,3-difluorocyclohexyl]anilino)-2-oxoethyl]-1-(2,3-dihydroindole-1-carbonyl)piperidine-4-carboxylic acid has a molecular weight of 525.60 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(N-[(1S)-3,3-difluorocyclohexyl]anilino)-2-oxoethyl]-1-(2,3-dihydroindole-1-carbonyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 170414125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).