1-[(4-cyclopropylphenyl)methyl]-4-[2-(N-(3,3-difluorocyclohexyl)anilino)-2-oxoethyl]piperidine-4-carboxylic acid

C30H36F2N2O3 — CID 170355438

IUPAC1-[(4-cyclopropylphenyl)methyl]-4-[2-(N-(3,3-difluorocyclohexyl)anilino)-2-oxoethyl]piperidine-4-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCN(Cc2ccc(C3CC3)cc2)CC1)N(c1ccccc1)C1CCCC(F)(F)C1
InChIInChI=1S/C30H36F2N2O3/c31-30(32)14-4-7-26(19-30)34(25-5-2-1-3-6-25)27(35)20-29(28(36)37)15-17-33(18-16-29)21-22-8-10-23(11-9-22)24-12-13-24/h1-3,5-6,8-11,24,26H,4,7,12-21H2,(H,36,37)
InChIKeyDWBNPOAEGLEDRR-UHFFFAOYSA-N
MW510.63 g/mol
LogP6.23
Rot. Bonds8

About 1-[(4-cyclopropylphenyl)methyl]-4-[2-(N-(3,3-difluorocyclohexyl)anilino)-2-oxoethyl]piperidine-4-carboxylic acid

1-[(4-cyclopropylphenyl)methyl]-4-[2-(N-(3,3-difluorocyclohexyl)anilino)-2-oxoethyl]piperidine-4-carboxylic acid (PubChem CID 170355438) has the molecular formula C30H36F2N2O3 and a molecular weight of 510.63 g/mol. Its IUPAC name is 1-[(4-cyclopropylphenyl)methyl]-4-[2-(N-(3,3-difluorocyclohexyl)anilino)-2-oxoethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-cyclopropylphenyl)methyl]-4-[2-(N-(3,3-difluorocyclohexyl)anilino)-2-oxoethyl]piperidine-4-carboxylic acid
PubChem CID170355438
Molecular FormulaC30H36F2N2O3
Molecular Weight510.63 g/mol
Exact Mass510.27
IUPAC Name1-[(4-cyclopropylphenyl)methyl]-4-[2-(N-(3,3-difluorocyclohexyl)anilino)-2-oxoethyl]piperidine-4-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCN(Cc2ccc(C3CC3)cc2)CC1)N(c1ccccc1)C1CCCC(F)(F)C1
InChIInChI=1S/C30H36F2N2O3/c31-30(32)14-4-7-26(19-30)34(25-5-2-1-3-6-25)27(35)20-29(28(36)37)15-17-33(18-16-29)21-22-8-10-23(11-9-22)24-12-13-24/h1-3,5-6,8-11,24,26H,4,7,12-21H2,(H,36,37)
InChIKeyDWBNPOAEGLEDRR-UHFFFAOYSA-N
XLogP6.23
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.63
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-[4-acetyl-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]-N-(3,3-difluorocyclohexyl)-N-phenylacetamide
CID 170414329
4-[2-(N-[(1S)-3,3-difluorocyclohexyl]anilino)-2-oxoethyl]-1-(2,3-dihydroindole-1-carbonyl)piperidine-4-carboxylic acid
CID 170414125
4-[2-(N-[(1R)-3,3-difluorocyclohexyl]anilino)-2-oxoethyl]-1-[2,2-difluoro-2-(2-fluorophenyl)acetyl]piperidine-4-carboxylic acid
CID 175966846
methyl 4-[2-(N-(3,3-difluorocyclohexyl)anilino)-2-oxoethyl]piperidine-4-carboxylate
CID 170342147
4-[2-(N-cyclohexylanilino)-2-oxoethyl]-1-[ethyl-(4-fluorophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 170355389
N-(1-benzylpiperidin-4-yl)-N-(4-cyclohexylphenyl)propanamide
CID 90316604
4-[2-(N-cyclohexyl-4-fluoroanilino)-2-oxoethyl]-1-[(4-fluorophenyl)-methylcarbamoyl]piperidine-4-carboxylic acid
CID 170355523
4-acetyl-4-[2-(N-cyclopentylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-N-methylpiperidine-1-carboxamide
CID 170414297
4-[2-(N-cyclohexylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-4-(1-hydroxyethenyl)-N-methylpiperidine-1-carboxamide
CID 170414295
methyl 1-benzyl-4-[2-oxo-2-(N-phenylanilino)ethyl]piperidine-4-carboxylate
CID 170355482
[1-[(4-cyclopentylphenyl)methyl]-3-fluoropyrrolidin-3-yl]methanol
CID 126813375
4-(1-benzylpiperidin-4-yl)benzoic acid
CID 125492559

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyclopropylphenyl)methyl]-4-[2-(N-(3,3-difluorocyclohexyl)anilino)-2-oxoethyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(4-cyclopropylphenyl)methyl]-4-[2-(N-(3,3-difluorocyclohexyl)anilino)-2-oxoethyl]piperidine-4-carboxylic acid (CID 170355438) is 1-[(4-cyclopropylphenyl)methyl]-4-[2-(N-(3,3-difluorocyclohexyl)anilino)-2-oxoethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(4-cyclopropylphenyl)methyl]-4-[2-(N-(3,3-difluorocyclohexyl)anilino)-2-oxoethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(4-cyclopropylphenyl)methyl]-4-[2-(N-(3,3-difluorocyclohexyl)anilino)-2-oxoethyl]piperidine-4-carboxylic acid is O=C(CC1(C(=O)O)CCN(Cc2ccc(C3CC3)cc2)CC1)N(c1ccccc1)C1CCCC(F)(F)C1.
What is the InChIKey of 1-[(4-cyclopropylphenyl)methyl]-4-[2-(N-(3,3-difluorocyclohexyl)anilino)-2-oxoethyl]piperidine-4-carboxylic acid?
The InChIKey is DWBNPOAEGLEDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N2O3/c31-30(32)14-4-7-26(19-30)34(25-5-2-1-3-6-25)27(35)20-29(28(36)37)15-17-33(18-16-29)21-22-8-10-23(11-9-22)24-12-13-24/h1-3,5-6,8-11,24,26H,4,7,12-21H2,(H,36,37).
What are the key properties of 1-[(4-cyclopropylphenyl)methyl]-4-[2-(N-(3,3-difluorocyclohexyl)anilino)-2-oxoethyl]piperidine-4-carboxylic acid?
1-[(4-cyclopropylphenyl)methyl]-4-[2-(N-(3,3-difluorocyclohexyl)anilino)-2-oxoethyl]piperidine-4-carboxylic acid has a molecular weight of 510.63 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyclopropylphenyl)methyl]-4-[2-(N-(3,3-difluorocyclohexyl)anilino)-2-oxoethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 170355438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).