methyl 1-(cyclopentanecarbonyl)-5-(4-ethylphenyl)-N-[3-(4-fluorophenyl)prop-1-en-2-yl]piperidine-3-carboximidate

C30H37FN2O2 — CID 143810858

IUPACmethyl 1-(cyclopentanecarbonyl)-5-(4-ethylphenyl)-N-[3-(4-fluorophenyl)prop-1-en-2-yl]piperidine-3-carboximidate
SMILESC=C(Cc1ccc(F)cc1)/N=C(\OC)C1CC(c2ccc(CC)cc2)CN(C(=O)C2CCCC2)C1
InChIInChI=1S/C30H37FN2O2/c1-4-22-9-13-24(14-10-22)26-18-27(20-33(19-26)30(34)25-7-5-6-8-25)29(35-3)32-21(2)17-23-11-15-28(31)16-12-23/h9-16,25-27H,2,4-8,17-20H2,1,3H3/b32-29-
InChIKeyJIAJBXXJAIXUAR-OVXWJCGASA-N
MW476.64 g/mol
LogP6.31
Rot. Bonds7

About methyl 1-(cyclopentanecarbonyl)-5-(4-ethylphenyl)-N-[3-(4-fluorophenyl)prop-1-en-2-yl]piperidine-3-carboximidate

methyl 1-(cyclopentanecarbonyl)-5-(4-ethylphenyl)-N-[3-(4-fluorophenyl)prop-1-en-2-yl]piperidine-3-carboximidate (PubChem CID 143810858) has the molecular formula C30H37FN2O2 and a molecular weight of 476.64 g/mol. Its IUPAC name is methyl 1-(cyclopentanecarbonyl)-5-(4-ethylphenyl)-N-[3-(4-fluorophenyl)prop-1-en-2-yl]piperidine-3-carboximidate.

Molecular Properties

Compound Namemethyl 1-(cyclopentanecarbonyl)-5-(4-ethylphenyl)-N-[3-(4-fluorophenyl)prop-1-en-2-yl]piperidine-3-carboximidate
PubChem CID143810858
Molecular FormulaC30H37FN2O2
Molecular Weight476.64 g/mol
Exact Mass476.28
IUPAC Namemethyl 1-(cyclopentanecarbonyl)-5-(4-ethylphenyl)-N-[3-(4-fluorophenyl)prop-1-en-2-yl]piperidine-3-carboximidate
SMILESC=C(Cc1ccc(F)cc1)/N=C(\OC)C1CC(c2ccc(CC)cc2)CN(C(=O)C2CCCC2)C1
InChIInChI=1S/C30H37FN2O2/c1-4-22-9-13-24(14-10-22)26-18-27(20-33(19-26)30(34)25-7-5-6-8-25)29(35-3)32-21(2)17-23-11-15-28(31)16-12-23/h9-16,25-27H,2,4-8,17-20H2,1,3H3/b32-29-
InChIKeyJIAJBXXJAIXUAR-OVXWJCGASA-N
XLogP6.31
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.64
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(cyclopentanecarbonyl)-5-(4-ethylphenyl)-N-prop-2-enylpiperidine-3-carboxamide
CID 42865370
cyclopentyl-[3-(4-ethylphenyl)-5-[1-(4-fluorophenyl)imidazol-4-yl]piperidin-1-yl]methanone
CID 174621459
ethyl 1-[1-(cyclopentanecarbonyl)-5-(4-ethylphenyl)piperidine-3-carbonyl]piperidine-3-carboxylate
CID 46065240
[1-(cyclopentanecarbonyl)-5-(4-ethylphenyl)piperidin-3-yl] hydrogen carbonate
CID 66701395
(3R,5S)-1-(cyclopentanecarbonyl)-5-(4-ethylphenyl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 92995377
(3S,5R)-5-(4-ethylphenyl)-1-(4-fluorobenzoyl)-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 92994964
5-(4-ethylphenyl)-1-(4-fluorobenzoyl)-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 46065084
(5-bromo-2-pyridinyl) N-[1-(cyclopentanecarbonyl)-5-(4-ethylphenyl)piperidin-3-yl]carbamate
CID 66701321
1-[3-(3,5-dimethylpiperidine-1-carbonyl)piperidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 55739986
(3S,4R)-1-(cyclopentanecarbonyl)-N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93150921
(3R,5R)-N-benzyl-1-(cyclopropanecarbonyl)-5-phenylpiperidine-3-carboxamide
CID 92994779
(3S,5S)-N-benzyl-1-(cyclopropanecarbonyl)-5-phenylpiperidine-3-carboxamide
CID 92994782

Frequently Asked Questions

What is the IUPAC name of methyl 1-(cyclopentanecarbonyl)-5-(4-ethylphenyl)-N-[3-(4-fluorophenyl)prop-1-en-2-yl]piperidine-3-carboximidate?
The IUPAC name of methyl 1-(cyclopentanecarbonyl)-5-(4-ethylphenyl)-N-[3-(4-fluorophenyl)prop-1-en-2-yl]piperidine-3-carboximidate (CID 143810858) is methyl 1-(cyclopentanecarbonyl)-5-(4-ethylphenyl)-N-[3-(4-fluorophenyl)prop-1-en-2-yl]piperidine-3-carboximidate.
What is the SMILES notation for methyl 1-(cyclopentanecarbonyl)-5-(4-ethylphenyl)-N-[3-(4-fluorophenyl)prop-1-en-2-yl]piperidine-3-carboximidate?
The canonical SMILES for methyl 1-(cyclopentanecarbonyl)-5-(4-ethylphenyl)-N-[3-(4-fluorophenyl)prop-1-en-2-yl]piperidine-3-carboximidate is C=C(Cc1ccc(F)cc1)/N=C(\OC)C1CC(c2ccc(CC)cc2)CN(C(=O)C2CCCC2)C1.
What is the InChIKey of methyl 1-(cyclopentanecarbonyl)-5-(4-ethylphenyl)-N-[3-(4-fluorophenyl)prop-1-en-2-yl]piperidine-3-carboximidate?
The InChIKey is JIAJBXXJAIXUAR-OVXWJCGASA-N. The full InChI is InChI=1S/C30H37FN2O2/c1-4-22-9-13-24(14-10-22)26-18-27(20-33(19-26)30(34)25-7-5-6-8-25)29(35-3)32-21(2)17-23-11-15-28(31)16-12-23/h9-16,25-27H,2,4-8,17-20H2,1,3H3/b32-29-.
What are the key properties of methyl 1-(cyclopentanecarbonyl)-5-(4-ethylphenyl)-N-[3-(4-fluorophenyl)prop-1-en-2-yl]piperidine-3-carboximidate?
methyl 1-(cyclopentanecarbonyl)-5-(4-ethylphenyl)-N-[3-(4-fluorophenyl)prop-1-en-2-yl]piperidine-3-carboximidate has a molecular weight of 476.64 g/mol, XLogP of 6.31, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(cyclopentanecarbonyl)-5-(4-ethylphenyl)-N-[3-(4-fluorophenyl)prop-1-en-2-yl]piperidine-3-carboximidate is sourced from PubChem (CID 143810858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).