1-[3-(5-ethyl-2-pyridinyl)propyl]piperidin-4-ol;methyl 3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethenyl]-2H-pyrrole-5-carboximidate

C31H39F3N4O3 — CID 143992714

IUPAC1-[3-(5-ethyl-2-pyridinyl)propyl]piperidin-4-ol;methyl 3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethenyl]-2H-pyrrole-5-carboximidate
SMILESC=C(/N=C(\OC)C1=NCC(C)=C1)c1ccc(OC(F)(F)F)cc1.CCc1ccc(CCCN2CCC(O)CC2)nc1
InChIInChI=1S/C16H15F3N2O2.C15H24N2O/c1-10-8-14(20-9-10)15(22-3)21-11(2)12-4-6-13(7-5-12)23-16(17,18)19;1-2-13-5-6-14(16-12-13)4-3-9-17-10-7-15(18)8-11-17/h4-8H,2,9H2,1,3H3;5-6,12,15,18H,2-4,7-11H2,1H3/b21-15-;
InChIKeyGIFYJEUKCMRMNK-XGRJIHFXSA-N
MW572.67 g/mol
LogP6.03
Rot. Bonds9

About 1-[3-(5-ethyl-2-pyridinyl)propyl]piperidin-4-ol;methyl 3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethenyl]-2H-pyrrole-5-carboximidate

1-[3-(5-ethyl-2-pyridinyl)propyl]piperidin-4-ol;methyl 3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethenyl]-2H-pyrrole-5-carboximidate (PubChem CID 143992714) has the molecular formula C31H39F3N4O3 and a molecular weight of 572.67 g/mol. Its IUPAC name is 1-[3-(5-ethyl-2-pyridinyl)propyl]piperidin-4-ol;methyl 3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethenyl]-2H-pyrrole-5-carboximidate.

Molecular Properties

Compound Name1-[3-(5-ethyl-2-pyridinyl)propyl]piperidin-4-ol;methyl 3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethenyl]-2H-pyrrole-5-carboximidate
PubChem CID143992714
Molecular FormulaC31H39F3N4O3
Molecular Weight572.67 g/mol
Exact Mass572.30
IUPAC Name1-[3-(5-ethyl-2-pyridinyl)propyl]piperidin-4-ol;methyl 3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethenyl]-2H-pyrrole-5-carboximidate
SMILESC=C(/N=C(\OC)C1=NCC(C)=C1)c1ccc(OC(F)(F)F)cc1.CCc1ccc(CCCN2CCC(O)CC2)nc1
InChIInChI=1S/C16H15F3N2O2.C15H24N2O/c1-10-8-14(20-9-10)15(22-3)21-11(2)12-4-6-13(7-5-12)23-16(17,18)19;1-2-13-5-6-14(16-12-13)4-3-9-17-10-7-15(18)8-11-17/h4-8H,2,9H2,1,3H3;5-6,12,15,18H,2-4,7-11H2,1H3/b21-15-;
InChIKeyGIFYJEUKCMRMNK-XGRJIHFXSA-N
XLogP6.03
TPSA79.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.67
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-(3-{4-[(S)-Cyclopentyl(Hydroxy)pyridin-2-Ylmethyl]piperidin-1-Yl}propoxy)benzonitrile
CID 71777739
Pyridine, 2-(4-ethoxyphenyl)-5-pentyl-
CID 3126242
alpha-(4-Methoxyphenyl)-2-pyridinemethanol
CID 99004
2-(4-Methoxyphenyl)-5-pentylpyridine
CID 2058335
3-(4-Methoxybenzylidene)anabaseine
CID 11601561
Pyridin-2-yl-[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methanol
CID 56652017
1-pyridin-2-yl-1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 57404021
3-[(S)-hydroxy(pyridin-2-yl)methyl]-1-methyl-3-[4-(trifluoromethoxy)phenyl]cyclobutan-1-ol
CID 71519630
(S)-[3,3-difluoro-1-[4-(trifluoromethoxy)phenyl]cyclobutyl]-pyridin-2-ylmethanol
CID 71555441
4-(3-(4-(Cyclopentyl(hydroxy)(pyridin-2-yl)methyl)piperidin-1-yl)propoxy)benzonitrile
CID 73297279
(S)-pyridin-2-yl(1-(4-(trifluoromethoxy)phenyl)cyclobutyl)methanol
CID 89524608
(Z)-3-(4-methoxyphenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine
CID 12717118

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-ethyl-2-pyridinyl)propyl]piperidin-4-ol;methyl 3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethenyl]-2H-pyrrole-5-carboximidate?
The IUPAC name of 1-[3-(5-ethyl-2-pyridinyl)propyl]piperidin-4-ol;methyl 3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethenyl]-2H-pyrrole-5-carboximidate (CID 143992714) is 1-[3-(5-ethyl-2-pyridinyl)propyl]piperidin-4-ol;methyl 3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethenyl]-2H-pyrrole-5-carboximidate.
What is the SMILES notation for 1-[3-(5-ethyl-2-pyridinyl)propyl]piperidin-4-ol;methyl 3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethenyl]-2H-pyrrole-5-carboximidate?
The canonical SMILES for 1-[3-(5-ethyl-2-pyridinyl)propyl]piperidin-4-ol;methyl 3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethenyl]-2H-pyrrole-5-carboximidate is C=C(/N=C(\OC)C1=NCC(C)=C1)c1ccc(OC(F)(F)F)cc1.CCc1ccc(CCCN2CCC(O)CC2)nc1.
What is the InChIKey of 1-[3-(5-ethyl-2-pyridinyl)propyl]piperidin-4-ol;methyl 3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethenyl]-2H-pyrrole-5-carboximidate?
The InChIKey is GIFYJEUKCMRMNK-XGRJIHFXSA-N. The full InChI is InChI=1S/C16H15F3N2O2.C15H24N2O/c1-10-8-14(20-9-10)15(22-3)21-11(2)12-4-6-13(7-5-12)23-16(17,18)19;1-2-13-5-6-14(16-12-13)4-3-9-17-10-7-15(18)8-11-17/h4-8H,2,9H2,1,3H3;5-6,12,15,18H,2-4,7-11H2,1H3/b21-15-;.
What are the key properties of 1-[3-(5-ethyl-2-pyridinyl)propyl]piperidin-4-ol;methyl 3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethenyl]-2H-pyrrole-5-carboximidate?
1-[3-(5-ethyl-2-pyridinyl)propyl]piperidin-4-ol;methyl 3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethenyl]-2H-pyrrole-5-carboximidate has a molecular weight of 572.67 g/mol, XLogP of 6.03, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-ethyl-2-pyridinyl)propyl]piperidin-4-ol;methyl 3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethenyl]-2H-pyrrole-5-carboximidate is sourced from PubChem (CID 143992714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).