2-cyclohexyl-4-fluoro-4-[[3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidine-1-carbaldehyde

C39H49FN2O4 — CID 157039129

IUPAC2-cyclohexyl-4-fluoro-4-[[3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidine-1-carbaldehyde
SMILESO=CN1CCC(F)(CN2CC(OCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2)CC1C1CCCCC1
InChIInChI=1S/C39H49FN2O4/c40-39(21-22-42(30-43)35(23-39)34-19-11-4-12-20-34)29-41-24-36(44-26-31-13-5-1-6-14-31)38(46-28-33-17-9-3-10-18-33)37(25-41)45-27-32-15-7-2-8-16-32/h1-3,5-10,13-18,30,34-38H,4,11-12,19-29H2
InChIKeyVBKYQIBSQYFWNS-UHFFFAOYSA-N
MW628.83 g/mol
LogP6.97
Rot. Bonds13

About 2-cyclohexyl-4-fluoro-4-[[3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidine-1-carbaldehyde

2-cyclohexyl-4-fluoro-4-[[3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidine-1-carbaldehyde (PubChem CID 157039129) has the molecular formula C39H49FN2O4 and a molecular weight of 628.83 g/mol. Its IUPAC name is 2-cyclohexyl-4-fluoro-4-[[3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name2-cyclohexyl-4-fluoro-4-[[3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidine-1-carbaldehyde
PubChem CID157039129
Molecular FormulaC39H49FN2O4
Molecular Weight628.83 g/mol
Exact Mass628.37
IUPAC Name2-cyclohexyl-4-fluoro-4-[[3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidine-1-carbaldehyde
SMILESO=CN1CCC(F)(CN2CC(OCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2)CC1C1CCCCC1
InChIInChI=1S/C39H49FN2O4/c40-39(21-22-42(30-43)35(23-39)34-19-11-4-12-20-34)29-41-24-36(44-26-31-13-5-1-6-14-31)38(46-28-33-17-9-3-10-18-33)37(25-41)45-27-32-15-7-2-8-16-32/h1-3,5-10,13-18,30,34-38H,4,11-12,19-29H2
InChIKeyVBKYQIBSQYFWNS-UHFFFAOYSA-N
XLogP6.97
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.83
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-cyclohexyl-4-fluoro-4-[[3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidine-1-carbaldehyde with MolForge

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Launch Full Analysis

Related Compounds

(2R,3R,4S,5S,6R)-1-benzyl-5-fluoro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enylpiperidine
CID 162401793
(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine
CID 58757325
5-(R)-[1-(S)-benzyloxy-2-(S)-dibenzylamino-3-(3,5-difluorophenyl)-propyl]-2-(S)-(2-cyclohexylethyl)-morpholine-4-carboxylic acid tert-butyl ester
CID 68559585
tert-butyl 2-(2-cyclohexylethyl)-5-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]morpholine-4-carboxylate
CID 68559587
(2R,5R)-5-[(1S,2S)-1-benzyloxy-2-dibenzylamino-3-(3,5-difluorophenyl)-propyl]-2-cyclohexyloxymethyl-morpholine-4-carboxylic acid tert-butyl ester
CID 68561694
tert-butyl (2S)-5-[2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-2-(phenylmethoxymethyl)morpholine-4-carboxylate
CID 68562006
tert-butyl (2R,5R)-5-[(1S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-2-(phenylmethoxymethyl)morpholine-4-carboxylate
CID 68562010
(1S,2S)-5-(R)-[1-benzyloxy-2-dibenzylamino-3-(3,5-difluorophenyl)-propyl]-2-(R)-benzyloxymethylmorpholine-4-carboxylic acid tert-butyl ester
CID 68562017
5-(R)-[1-(S)-benzyloxy-2-(S)-dibenzylamino-3-(3,5-difluorophenyl)-propyl]-2-(S)-(3-methylbutyl)-morpholine-4-carboxylic acid tert-butyl ester
CID 68563802
tert-butyl 5-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-2-(3-methylbutyl)morpholine-4-carboxylate
CID 68563803
tert-butyl (2S,5R)-2-(2-cyclohexylethyl)-5-[(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]morpholine-4-carboxylate
CID 68990704
tert-butyl (2S,5R)-5-[(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-2-(3-methylbutyl)morpholine-4-carboxylate
CID 68993683

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-4-fluoro-4-[[3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidine-1-carbaldehyde?
The IUPAC name of 2-cyclohexyl-4-fluoro-4-[[3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidine-1-carbaldehyde (CID 157039129) is 2-cyclohexyl-4-fluoro-4-[[3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidine-1-carbaldehyde.
What is the SMILES notation for 2-cyclohexyl-4-fluoro-4-[[3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidine-1-carbaldehyde?
The canonical SMILES for 2-cyclohexyl-4-fluoro-4-[[3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidine-1-carbaldehyde is O=CN1CCC(F)(CN2CC(OCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2)CC1C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-4-fluoro-4-[[3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidine-1-carbaldehyde?
The InChIKey is VBKYQIBSQYFWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49FN2O4/c40-39(21-22-42(30-43)35(23-39)34-19-11-4-12-20-34)29-41-24-36(44-26-31-13-5-1-6-14-31)38(46-28-33-17-9-3-10-18-33)37(25-41)45-27-32-15-7-2-8-16-32/h1-3,5-10,13-18,30,34-38H,4,11-12,19-29H2.
What are the key properties of 2-cyclohexyl-4-fluoro-4-[[3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidine-1-carbaldehyde?
2-cyclohexyl-4-fluoro-4-[[3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidine-1-carbaldehyde has a molecular weight of 628.83 g/mol, XLogP of 6.97, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-4-fluoro-4-[[3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidine-1-carbaldehyde is sourced from PubChem (CID 157039129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).