[1-[(2Z)-2-methylsulfanylpenta-2,4-dienyl]piperidin-4-yl]-[4-(2,4,6-trifluorophenoxy)piperidin-1-yl]methanone

C23H29F3N2O2S — CID 143382707

IUPAC[1-[(2Z)-2-methylsulfanylpenta-2,4-dienyl]piperidin-4-yl]-[4-(2,4,6-trifluorophenoxy)piperidin-1-yl]methanone
SMILESC=C/C=C(/CN1CCC(C(=O)N2CCC(Oc3c(F)cc(F)cc3F)CC2)CC1)SC
InChIInChI=1S/C23H29F3N2O2S/c1-3-4-19(31-2)15-27-9-5-16(6-10-27)23(29)28-11-7-18(8-12-28)30-22-20(25)13-17(24)14-21(22)26/h3-4,13-14,16,18H,1,5-12,15H2,2H3/b19-4-
InChIKeyHABAYXHPFUDOOW-PVOVUMCXSA-N
MW454.56 g/mol
LogP4.62
Rot. Bonds7

About [1-[(2Z)-2-methylsulfanylpenta-2,4-dienyl]piperidin-4-yl]-[4-(2,4,6-trifluorophenoxy)piperidin-1-yl]methanone

[1-[(2Z)-2-methylsulfanylpenta-2,4-dienyl]piperidin-4-yl]-[4-(2,4,6-trifluorophenoxy)piperidin-1-yl]methanone (PubChem CID 143382707) has the molecular formula C23H29F3N2O2S and a molecular weight of 454.56 g/mol. Its IUPAC name is [1-[(2Z)-2-methylsulfanylpenta-2,4-dienyl]piperidin-4-yl]-[4-(2,4,6-trifluorophenoxy)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(2Z)-2-methylsulfanylpenta-2,4-dienyl]piperidin-4-yl]-[4-(2,4,6-trifluorophenoxy)piperidin-1-yl]methanone
PubChem CID143382707
Molecular FormulaC23H29F3N2O2S
Molecular Weight454.56 g/mol
Exact Mass454.19
IUPAC Name[1-[(2Z)-2-methylsulfanylpenta-2,4-dienyl]piperidin-4-yl]-[4-(2,4,6-trifluorophenoxy)piperidin-1-yl]methanone
SMILESC=C/C=C(/CN1CCC(C(=O)N2CCC(Oc3c(F)cc(F)cc3F)CC2)CC1)SC
InChIInChI=1S/C23H29F3N2O2S/c1-3-4-19(31-2)15-27-9-5-16(6-10-27)23(29)28-11-7-18(8-12-28)30-22-20(25)13-17(24)14-21(22)26/h3-4,13-14,16,18H,1,5-12,15H2,2H3/b19-4-
InChIKeyHABAYXHPFUDOOW-PVOVUMCXSA-N
XLogP4.62
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-[4-(2,4,6-trifluorophenoxy)piperidin-1-yl]methanone
CID 70946485
ethane;[1-(2-methylcyclohexyl)piperidin-4-yl]-[4-(2,4,6-trifluorophenoxy)piperidin-1-yl]methanone
CID 143495333
(1-benzylpiperidin-4-yl)-[4-(2,6-difluoro-4-phosphanylphenoxy)piperidin-1-yl]methanone
CID 143495989
2-[4-(3-fluorophenoxy)piperidin-1-yl]-N-prop-2-enylacetamide
CID 91829203
2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-(2,4-difluorophenyl)acetamide
CID 17490744
1-[4-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166405547
[4-[2-[C-[(1Z)-buta-1,3-dienyl]-N-methylcarbonimidoyl]-5,6-difluorobenzimidazol-1-yl]piperidin-1-yl]-[1-[(2E)-2-(methylsulfanylmethylidene)but-3-enyl]piperidin-4-yl]methanone
CID 143495443
[1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-[(2,4-difluorophenyl)methyl-methylamino]piperidin-1-yl]methanone;ethane
CID 143382679
[4-(2-methylpropoxy)piperidin-1-yl]-piperidin-4-ylmethanone
CID 119300129
4-[2-[4-(2,4,6-trifluorophenoxy)piperidin-1-yl]ethyl]cyclohexan-1-amine
CID 68508942
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 112839735
2-(4-fluorophenyl)sulfanyl-1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]ethanone
CID 55717949

Frequently Asked Questions

What is the IUPAC name of [1-[(2Z)-2-methylsulfanylpenta-2,4-dienyl]piperidin-4-yl]-[4-(2,4,6-trifluorophenoxy)piperidin-1-yl]methanone?
The IUPAC name of [1-[(2Z)-2-methylsulfanylpenta-2,4-dienyl]piperidin-4-yl]-[4-(2,4,6-trifluorophenoxy)piperidin-1-yl]methanone (CID 143382707) is [1-[(2Z)-2-methylsulfanylpenta-2,4-dienyl]piperidin-4-yl]-[4-(2,4,6-trifluorophenoxy)piperidin-1-yl]methanone.
What is the SMILES notation for [1-[(2Z)-2-methylsulfanylpenta-2,4-dienyl]piperidin-4-yl]-[4-(2,4,6-trifluorophenoxy)piperidin-1-yl]methanone?
The canonical SMILES for [1-[(2Z)-2-methylsulfanylpenta-2,4-dienyl]piperidin-4-yl]-[4-(2,4,6-trifluorophenoxy)piperidin-1-yl]methanone is C=C/C=C(/CN1CCC(C(=O)N2CCC(Oc3c(F)cc(F)cc3F)CC2)CC1)SC.
What is the InChIKey of [1-[(2Z)-2-methylsulfanylpenta-2,4-dienyl]piperidin-4-yl]-[4-(2,4,6-trifluorophenoxy)piperidin-1-yl]methanone?
The InChIKey is HABAYXHPFUDOOW-PVOVUMCXSA-N. The full InChI is InChI=1S/C23H29F3N2O2S/c1-3-4-19(31-2)15-27-9-5-16(6-10-27)23(29)28-11-7-18(8-12-28)30-22-20(25)13-17(24)14-21(22)26/h3-4,13-14,16,18H,1,5-12,15H2,2H3/b19-4-.
What are the key properties of [1-[(2Z)-2-methylsulfanylpenta-2,4-dienyl]piperidin-4-yl]-[4-(2,4,6-trifluorophenoxy)piperidin-1-yl]methanone?
[1-[(2Z)-2-methylsulfanylpenta-2,4-dienyl]piperidin-4-yl]-[4-(2,4,6-trifluorophenoxy)piperidin-1-yl]methanone has a molecular weight of 454.56 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2Z)-2-methylsulfanylpenta-2,4-dienyl]piperidin-4-yl]-[4-(2,4,6-trifluorophenoxy)piperidin-1-yl]methanone is sourced from PubChem (CID 143382707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).