5-cyclohexyl-1-[(E)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]piperidine-3-carboxylic acid;ethane

C26H40FNO3 — CID 170620272

IUPAC5-cyclohexyl-1-[(E)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]piperidine-3-carboxylic acid;ethane
SMILESC/C(=C\c1ccc(F)cc1)C(=O)N1CC(C(=O)O)CC(C2CCCCC2)C1.CC.CC
InChIInChI=1S/C22H28FNO3.2C2H6/c1-15(11-16-7-9-20(23)10-8-16)21(25)24-13-18(12-19(14-24)22(26)27)17-5-3-2-4-6-17;2*1-2/h7-11,17-19H,2-6,12-14H2,1H3,(H,26,27);2*1-2H3/b15-11+;;
InChIKeyYABQNJLAWOBUHA-BXGYHSFXSA-N
MW433.61 g/mol
LogP6.41
Rot. Bonds4

About 5-cyclohexyl-1-[(E)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]piperidine-3-carboxylic acid;ethane

5-cyclohexyl-1-[(E)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]piperidine-3-carboxylic acid;ethane (PubChem CID 170620272) has the molecular formula C26H40FNO3 and a molecular weight of 433.61 g/mol. Its IUPAC name is 5-cyclohexyl-1-[(E)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]piperidine-3-carboxylic acid;ethane.

Molecular Properties

Compound Name5-cyclohexyl-1-[(E)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]piperidine-3-carboxylic acid;ethane
PubChem CID170620272
Molecular FormulaC26H40FNO3
Molecular Weight433.61 g/mol
Exact Mass433.30
IUPAC Name5-cyclohexyl-1-[(E)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]piperidine-3-carboxylic acid;ethane
SMILESC/C(=C\c1ccc(F)cc1)C(=O)N1CC(C(=O)O)CC(C2CCCCC2)C1.CC.CC
InChIInChI=1S/C22H28FNO3.2C2H6/c1-15(11-16-7-9-20(23)10-8-16)21(25)24-13-18(12-19(14-24)22(26)27)17-5-3-2-4-6-17;2*1-2/h7-11,17-19H,2-6,12-14H2,1H3,(H,26,27);2*1-2H3/b15-11+;;
InChIKeyYABQNJLAWOBUHA-BXGYHSFXSA-N
XLogP6.41
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.61
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-cyclohexyl-1-[(E)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]piperidine-3-carboxylic acid;ethane with MolForge

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Related Compounds

1-[(Z)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]piperidine-3-carboxylic acid
CID 86782489
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-fluorophenyl)-2-methylprop-2-en-1-one
CID 91943349
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-one
CID 889083
(Z)-1-[4-(4-fluorophenyl)piperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-one
CID 889084
1-cyclopropyl-4-[(E)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]piperazine-2-carbonitrile
CID 132965549
(E)-1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-one
CID 110617340
3-(4-fluorophenyl)-2-methyl-1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 71862195
1-[3-(4-fluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 74313258
(E)-3-(4-chlorophenyl)-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one
CID 110298696
(E)-4-(4-fluorophenyl)-3-methyl-2-oxobut-3-enoic acid
CID 57435524
(Z)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-methyl-3-phenylprop-2-en-1-one
CID 7429607
N-[[4-[3-(4-fluorophenyl)-2-methylprop-2-enoyl]morpholin-2-yl]methyl]acetamide
CID 91943104

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-1-[(E)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]piperidine-3-carboxylic acid;ethane?
The IUPAC name of 5-cyclohexyl-1-[(E)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]piperidine-3-carboxylic acid;ethane (CID 170620272) is 5-cyclohexyl-1-[(E)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]piperidine-3-carboxylic acid;ethane.
What is the SMILES notation for 5-cyclohexyl-1-[(E)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]piperidine-3-carboxylic acid;ethane?
The canonical SMILES for 5-cyclohexyl-1-[(E)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]piperidine-3-carboxylic acid;ethane is C/C(=C\c1ccc(F)cc1)C(=O)N1CC(C(=O)O)CC(C2CCCCC2)C1.CC.CC.
What is the InChIKey of 5-cyclohexyl-1-[(E)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]piperidine-3-carboxylic acid;ethane?
The InChIKey is YABQNJLAWOBUHA-BXGYHSFXSA-N. The full InChI is InChI=1S/C22H28FNO3.2C2H6/c1-15(11-16-7-9-20(23)10-8-16)21(25)24-13-18(12-19(14-24)22(26)27)17-5-3-2-4-6-17;2*1-2/h7-11,17-19H,2-6,12-14H2,1H3,(H,26,27);2*1-2H3/b15-11+;;.
What are the key properties of 5-cyclohexyl-1-[(E)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]piperidine-3-carboxylic acid;ethane?
5-cyclohexyl-1-[(E)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]piperidine-3-carboxylic acid;ethane has a molecular weight of 433.61 g/mol, XLogP of 6.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-1-[(E)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]piperidine-3-carboxylic acid;ethane is sourced from PubChem (CID 170620272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).