4-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;(3E)-3-[[2-methyl-5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxyphenyl]methylidene]pent-4-en-2-one

C39H44F6N2O2 — CID 143819139

IUPAC4-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;(3E)-3-[[2-methyl-5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxyphenyl]methylidene]pent-4-en-2-one
SMILESC=C/C(=C\c1cc(OC2CCN(c3ccc(C(F)(F)F)cc3)CC2)ccc1C)C(C)=O.CC1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C25H26F3NO2.C14H18F3N/c1-4-19(18(3)30)15-20-16-24(10-5-17(20)2)31-23-11-13-29(14-12-23)22-8-6-21(7-9-22)25(26,27)28;1-11-6-8-18(9-7-11)10-12-2-4-13(5-3-12)14(15,16)17/h4-10,15-16,23H,1,11-14H2,2-3H3;2-5,11H,6-10H2,1H3/b19-15+;
InChIKeyAGZACGNLYGINAH-QTCZRQAZSA-N
MW686.78 g/mol
LogP10.16
Rot. Bonds8

About 4-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;(3E)-3-[[2-methyl-5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxyphenyl]methylidene]pent-4-en-2-one

4-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;(3E)-3-[[2-methyl-5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxyphenyl]methylidene]pent-4-en-2-one (PubChem CID 143819139) has the molecular formula C39H44F6N2O2 and a molecular weight of 686.78 g/mol. Its IUPAC name is 4-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;(3E)-3-[[2-methyl-5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxyphenyl]methylidene]pent-4-en-2-one.

Molecular Properties

Compound Name4-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;(3E)-3-[[2-methyl-5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxyphenyl]methylidene]pent-4-en-2-one
PubChem CID143819139
Molecular FormulaC39H44F6N2O2
Molecular Weight686.78 g/mol
Exact Mass686.33
IUPAC Name4-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;(3E)-3-[[2-methyl-5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxyphenyl]methylidene]pent-4-en-2-one
SMILESC=C/C(=C\c1cc(OC2CCN(c3ccc(C(F)(F)F)cc3)CC2)ccc1C)C(C)=O.CC1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C25H26F3NO2.C14H18F3N/c1-4-19(18(3)30)15-20-16-24(10-5-17(20)2)31-23-11-13-29(14-12-23)22-8-6-21(7-9-22)25(26,27)28;1-11-6-8-18(9-7-11)10-12-2-4-13(5-3-12)14(15,16)17/h4-10,15-16,23H,1,11-14H2,2-3H3;2-5,11H,6-10H2,1H3/b19-15+;
InChIKeyAGZACGNLYGINAH-QTCZRQAZSA-N
XLogP10.16
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.78
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-5-[1-(4-methylphenyl)piperidin-4-yl]oxy-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1-benzofuran-2-carboxamide
CID 58456767
N-(1-benzylpiperidin-4-yl)-2-chloro-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxybenzamide
CID 24995350
5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide
CID 143807330
methyl 4-[[4-[[3-fluoro-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxybenzoyl]amino]piperidin-1-yl]methyl]benzoate
CID 24994411
2-methyl-4-[[4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidin-1-yl]methyl]benzoic acid
CID 118250062
N-(1-benzylpiperidin-4-yl)-5-[1-[4-(1,1-difluoroethyl)phenyl]piperidin-4-yl]oxypyridine-2-carboxamide;molecular hydrogen
CID 143807389
6-[1-(4-methylphenyl)piperidin-4-yl]oxy-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1-benzofuran-2-carboxamide
CID 58456925
4-[[3-methyl-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carbonyl]amino]piperidine-1-carboxylic acid
CID 68737854
N-cyclohexyl-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxyquinoline-3-carboxamide
CID 66596089
1-[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]propan-1-one
CID 100934736
6-[1-(4-methylphenyl)piperidin-4-yl]oxy-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1-benzothiophene-2-carboxamide
CID 58456833
2-[4-(4-methylpiperidin-1-yl)anilino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 109009809

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;(3E)-3-[[2-methyl-5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxyphenyl]methylidene]pent-4-en-2-one?
The IUPAC name of 4-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;(3E)-3-[[2-methyl-5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxyphenyl]methylidene]pent-4-en-2-one (CID 143819139) is 4-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;(3E)-3-[[2-methyl-5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxyphenyl]methylidene]pent-4-en-2-one.
What is the SMILES notation for 4-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;(3E)-3-[[2-methyl-5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxyphenyl]methylidene]pent-4-en-2-one?
The canonical SMILES for 4-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;(3E)-3-[[2-methyl-5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxyphenyl]methylidene]pent-4-en-2-one is C=C/C(=C\c1cc(OC2CCN(c3ccc(C(F)(F)F)cc3)CC2)ccc1C)C(C)=O.CC1CCN(Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 4-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;(3E)-3-[[2-methyl-5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxyphenyl]methylidene]pent-4-en-2-one?
The InChIKey is AGZACGNLYGINAH-QTCZRQAZSA-N. The full InChI is InChI=1S/C25H26F3NO2.C14H18F3N/c1-4-19(18(3)30)15-20-16-24(10-5-17(20)2)31-23-11-13-29(14-12-23)22-8-6-21(7-9-22)25(26,27)28;1-11-6-8-18(9-7-11)10-12-2-4-13(5-3-12)14(15,16)17/h4-10,15-16,23H,1,11-14H2,2-3H3;2-5,11H,6-10H2,1H3/b19-15+;.
What are the key properties of 4-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;(3E)-3-[[2-methyl-5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxyphenyl]methylidene]pent-4-en-2-one?
4-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;(3E)-3-[[2-methyl-5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxyphenyl]methylidene]pent-4-en-2-one has a molecular weight of 686.78 g/mol, XLogP of 10.16, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;(3E)-3-[[2-methyl-5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxyphenyl]methylidene]pent-4-en-2-one is sourced from PubChem (CID 143819139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).