methyl 1-(4-cyanopiperidine-1-carbonyl)-N-(3-methylbut-1-en-2-yl)-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboximidate

C26H33F3N4O2 — CID 143810846

IUPACmethyl 1-(4-cyanopiperidine-1-carbonyl)-N-(3-methylbut-1-en-2-yl)-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboximidate
SMILESC=C(/N=C(\OC)C1CC(c2ccc(C(F)(F)F)cc2)CN(C(=O)N2CCC(C#N)CC2)C1)C(C)C
InChIInChI=1S/C26H33F3N4O2/c1-17(2)18(3)31-24(35-4)22-13-21(20-5-7-23(8-6-20)26(27,28)29)15-33(16-22)25(34)32-11-9-19(14-30)10-12-32/h5-8,17,19,21-22H,3,9-13,15-16H2,1-2,4H3/b31-24-
InChIKeyFSRUYFCBWOBZHE-QLTSDVKISA-N
MW490.57 g/mol
LogP5.68
Rot. Bonds4

About methyl 1-(4-cyanopiperidine-1-carbonyl)-N-(3-methylbut-1-en-2-yl)-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboximidate

methyl 1-(4-cyanopiperidine-1-carbonyl)-N-(3-methylbut-1-en-2-yl)-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboximidate (PubChem CID 143810846) has the molecular formula C26H33F3N4O2 and a molecular weight of 490.57 g/mol. Its IUPAC name is methyl 1-(4-cyanopiperidine-1-carbonyl)-N-(3-methylbut-1-en-2-yl)-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboximidate.

Molecular Properties

Compound Namemethyl 1-(4-cyanopiperidine-1-carbonyl)-N-(3-methylbut-1-en-2-yl)-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboximidate
PubChem CID143810846
Molecular FormulaC26H33F3N4O2
Molecular Weight490.57 g/mol
Exact Mass490.26
IUPAC Namemethyl 1-(4-cyanopiperidine-1-carbonyl)-N-(3-methylbut-1-en-2-yl)-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboximidate
SMILESC=C(/N=C(\OC)C1CC(c2ccc(C(F)(F)F)cc2)CN(C(=O)N2CCC(C#N)CC2)C1)C(C)C
InChIInChI=1S/C26H33F3N4O2/c1-17(2)18(3)31-24(35-4)22-13-21(20-5-7-23(8-6-20)26(27,28)29)15-33(16-22)25(34)32-11-9-19(14-30)10-12-32/h5-8,17,19,21-22H,3,9-13,15-16H2,1-2,4H3/b31-24-
InChIKeyFSRUYFCBWOBZHE-QLTSDVKISA-N
XLogP5.68
TPSA68.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.57
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[3-[3-(1-methoxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
CID 58002145
1-[3-phenacyl-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
CID 149233217
1-[3-[5-(1-cyclopropylpiperidin-4-yl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
CID 141241370
1-(3-methoxypiperidine-1-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
CID 58002503
1-[3-[1-(2,5-difluorophenyl)imidazol-4-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
CID 174685269
1-[3-[1-(3-fluorophenyl)imidazol-4-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
CID 174606600
1-[3-(3-propan-2-yl-1H-pyrazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
CID 141241456
1-[3-[1-(methoxymethyl)imidazol-4-yl]-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
CID 174621638
[1-(4-cyanopiperidine-1-carbonyl)-5-(3,4-dimethylphenyl)piperidin-3-yl] methyl carbonate
CID 67084335
methyl N-ethenyl-1-(morpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidine-3-carboximidate
CID 143810918
[1-(4-hydroxypiperidine-1-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl] hydrogen carbonate
CID 67084196
2-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid
CID 68795070

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-cyanopiperidine-1-carbonyl)-N-(3-methylbut-1-en-2-yl)-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboximidate?
The IUPAC name of methyl 1-(4-cyanopiperidine-1-carbonyl)-N-(3-methylbut-1-en-2-yl)-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboximidate (CID 143810846) is methyl 1-(4-cyanopiperidine-1-carbonyl)-N-(3-methylbut-1-en-2-yl)-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboximidate.
What is the SMILES notation for methyl 1-(4-cyanopiperidine-1-carbonyl)-N-(3-methylbut-1-en-2-yl)-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboximidate?
The canonical SMILES for methyl 1-(4-cyanopiperidine-1-carbonyl)-N-(3-methylbut-1-en-2-yl)-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboximidate is C=C(/N=C(\OC)C1CC(c2ccc(C(F)(F)F)cc2)CN(C(=O)N2CCC(C#N)CC2)C1)C(C)C.
What is the InChIKey of methyl 1-(4-cyanopiperidine-1-carbonyl)-N-(3-methylbut-1-en-2-yl)-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboximidate?
The InChIKey is FSRUYFCBWOBZHE-QLTSDVKISA-N. The full InChI is InChI=1S/C26H33F3N4O2/c1-17(2)18(3)31-24(35-4)22-13-21(20-5-7-23(8-6-20)26(27,28)29)15-33(16-22)25(34)32-11-9-19(14-30)10-12-32/h5-8,17,19,21-22H,3,9-13,15-16H2,1-2,4H3/b31-24-.
What are the key properties of methyl 1-(4-cyanopiperidine-1-carbonyl)-N-(3-methylbut-1-en-2-yl)-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboximidate?
methyl 1-(4-cyanopiperidine-1-carbonyl)-N-(3-methylbut-1-en-2-yl)-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboximidate has a molecular weight of 490.57 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-cyanopiperidine-1-carbonyl)-N-(3-methylbut-1-en-2-yl)-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboximidate is sourced from PubChem (CID 143810846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).