N-dodecyl-4-[[[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]methylamino]methyl]benzamide

C36H50F3N3O2 — CID 69292697

IUPACN-dodecyl-4-[[[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]methylamino]methyl]benzamide
SMILESCCCCCCCCCCCCNC(=O)c1ccc(CNCC2CCN(C(=O)/C=C/c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C36H50F3N3O2/c1-2-3-4-5-6-7-8-9-10-11-23-41-35(44)32-18-15-30(16-19-32)27-40-28-31-21-24-42(25-22-31)34(43)20-17-29-13-12-14-33(26-29)36(37,38)39/h12-20,26,31,40H,2-11,21-25,27-28H2,1H3,(H,41,44)/b20-17+
InChIKeyGTTREJCQOOBSFW-LVZFUZTISA-N
MW613.81 g/mol
LogP8.40
Rot. Bonds18

About N-dodecyl-4-[[[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]methylamino]methyl]benzamide

N-dodecyl-4-[[[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]methylamino]methyl]benzamide (PubChem CID 69292697) has the molecular formula C36H50F3N3O2 and a molecular weight of 613.81 g/mol. Its IUPAC name is N-dodecyl-4-[[[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]methylamino]methyl]benzamide.

Molecular Properties

Compound NameN-dodecyl-4-[[[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]methylamino]methyl]benzamide
PubChem CID69292697
Molecular FormulaC36H50F3N3O2
Molecular Weight613.81 g/mol
Exact Mass613.39
IUPAC NameN-dodecyl-4-[[[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]methylamino]methyl]benzamide
SMILESCCCCCCCCCCCCNC(=O)c1ccc(CNCC2CCN(C(=O)/C=C/c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C36H50F3N3O2/c1-2-3-4-5-6-7-8-9-10-11-23-41-35(44)32-18-15-30(16-19-32)27-40-28-31-21-24-42(25-22-31)34(43)20-17-29-13-12-14-33(26-29)36(37,38)39/h12-20,26,31,40H,2-11,21-25,27-28H2,1H3,(H,41,44)/b20-17+
InChIKeyGTTREJCQOOBSFW-LVZFUZTISA-N
XLogP8.40
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.81
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]methyl]amino]-2-oxoacetic acid
CID 10290274
N-cyclohexyl-4-[[[4-(dodecylcarbamoyl)phenyl]methylamino]methyl]piperidine-1-carboxamide
CID 141123264
(E)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 55566732
[[4-(dodecylcarbamoyl)phenyl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino] acetate
CID 91389452
2,2,2-trifluoro-N-[[1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidin-4-yl]methyl]acetamide
CID 108932905
tert-butyl 4-[2-[4-(dodecylcarbamoyl)phenyl]ethyl]piperidine-1-carboxylate
CID 173155736
N-[[1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide
CID 108932911
[4-(dodecylcarbamoyl)phenyl]methyl-ethyl-[4-(trifluoromethyl)phenyl]azanium
CID 173223124
(E)-1-(3-anilinopyrrolidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 56580901
N-[3,5-bis(trifluoromethyl)phenyl]-4-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]piperidine-1-carboxamide
CID 74225119
N-pentyl-1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidine-4-carboxamide
CID 55718225
1-N-butyl-4-N-[3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 109043779

Frequently Asked Questions

What is the IUPAC name of N-dodecyl-4-[[[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]methylamino]methyl]benzamide?
The IUPAC name of N-dodecyl-4-[[[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]methylamino]methyl]benzamide (CID 69292697) is N-dodecyl-4-[[[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]methylamino]methyl]benzamide.
What is the SMILES notation for N-dodecyl-4-[[[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]methylamino]methyl]benzamide?
The canonical SMILES for N-dodecyl-4-[[[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]methylamino]methyl]benzamide is CCCCCCCCCCCCNC(=O)c1ccc(CNCC2CCN(C(=O)/C=C/c3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of N-dodecyl-4-[[[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]methylamino]methyl]benzamide?
The InChIKey is GTTREJCQOOBSFW-LVZFUZTISA-N. The full InChI is InChI=1S/C36H50F3N3O2/c1-2-3-4-5-6-7-8-9-10-11-23-41-35(44)32-18-15-30(16-19-32)27-40-28-31-21-24-42(25-22-31)34(43)20-17-29-13-12-14-33(26-29)36(37,38)39/h12-20,26,31,40H,2-11,21-25,27-28H2,1H3,(H,41,44)/b20-17+.
What are the key properties of N-dodecyl-4-[[[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]methylamino]methyl]benzamide?
N-dodecyl-4-[[[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]methylamino]methyl]benzamide has a molecular weight of 613.81 g/mol, XLogP of 8.40, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-dodecyl-4-[[[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]methylamino]methyl]benzamide is sourced from PubChem (CID 69292697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).