[2,6-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)phenyl]-[4-methyl-4-[4-(N-[4-(trifluoromethoxy)phenyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone

C38H41F3N4O3 — CID 10211742

IUPAC[2,6-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)phenyl]-[4-methyl-4-[4-(N-[4-(trifluoromethoxy)phenyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone
SMILESCc1cc(-c2cc[n+]([O-])cc2)cc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccc(OC(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C38H41F3N4O3/c1-27-25-30(29-13-21-44(47)22-14-29)26-28(2)35(27)36(46)42-23-17-37(3,18-24-42)43-19-15-33(16-20-43)45(31-7-5-4-6-8-31)32-9-11-34(12-10-32)48-38(39,40)41/h4-14,21-22,25-26,33H,15-20,23-24H2,1-3H3
InChIKeySCRUPSNZPGWPEU-UHFFFAOYSA-N
MW658.77 g/mol
LogP7.80
Rot. Bonds7

About [2,6-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)phenyl]-[4-methyl-4-[4-(N-[4-(trifluoromethoxy)phenyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone

[2,6-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)phenyl]-[4-methyl-4-[4-(N-[4-(trifluoromethoxy)phenyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone (PubChem CID 10211742) has the molecular formula C38H41F3N4O3 and a molecular weight of 658.77 g/mol. Its IUPAC name is [2,6-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)phenyl]-[4-methyl-4-[4-(N-[4-(trifluoromethoxy)phenyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2,6-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)phenyl]-[4-methyl-4-[4-(N-[4-(trifluoromethoxy)phenyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone
PubChem CID10211742
Molecular FormulaC38H41F3N4O3
Molecular Weight658.77 g/mol
Exact Mass658.31
IUPAC Name[2,6-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)phenyl]-[4-methyl-4-[4-(N-[4-(trifluoromethoxy)phenyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone
SMILESCc1cc(-c2cc[n+]([O-])cc2)cc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccc(OC(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C38H41F3N4O3/c1-27-25-30(29-13-21-44(47)22-14-29)26-28(2)35(27)36(46)42-23-17-37(3,18-24-42)43-19-15-33(16-20-43)45(31-7-5-4-6-8-31)32-9-11-34(12-10-32)48-38(39,40)41/h4-14,21-22,25-26,33H,15-20,23-24H2,1-3H3
InChIKeySCRUPSNZPGWPEU-UHFFFAOYSA-N
XLogP7.80
TPSA62.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.77
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3,4-Dihydro-2-[4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl]-6-(4-pyridyl)isoquinolin-1(2H)-one
CID 53327908
[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-pyridinyl]-[4-(4-methoxyanilino)piperidin-1-yl]methanone
CID 44570112
4-Methyl-3-(pyridin-3-yl)-N-(4-(trifluoromethoxy)phenyl)benzamide
CID 89906547
N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-methoxyphenyl)pyridine-4-carboxamide
CID 5127590
N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(fluoromethoxy)phenyl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide
CID 44634801
[4-[4-[N-benzyl-4-(trifluoromethoxy)anilino]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2,6-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)phenyl]methanone
CID 10122579
2,6-dimethyl-N-[(3S)-3-[4-[(R)-(6-methylpyridin-2-yl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide
CID 11181187
2,6-dimethyl-N-[3-[4-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide
CID 11192838
2,6-Dimethyl-N-(3-{4-[(6-methyl-pyridin-2-yloxy)-(4-trifluoromethyl-phenyl)-methyl]-piperidin-1-yl}-butyl)-4-pyridin-4-yl-benzamide
CID 11215803
2,6-dimethyl-N-[3-[4-[(2-methylphenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide
CID 11239049
2,6-dimethyl-N-[(3S)-3-[4-[(R)-phenoxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide
CID 11273542
2,6-dimethyl-N-[3-[4-[(R)-(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide
CID 11331101

Frequently Asked Questions

What is the IUPAC name of [2,6-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)phenyl]-[4-methyl-4-[4-(N-[4-(trifluoromethoxy)phenyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of [2,6-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)phenyl]-[4-methyl-4-[4-(N-[4-(trifluoromethoxy)phenyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone (CID 10211742) is [2,6-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)phenyl]-[4-methyl-4-[4-(N-[4-(trifluoromethoxy)phenyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [2,6-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)phenyl]-[4-methyl-4-[4-(N-[4-(trifluoromethoxy)phenyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for [2,6-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)phenyl]-[4-methyl-4-[4-(N-[4-(trifluoromethoxy)phenyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone is Cc1cc(-c2cc[n+]([O-])cc2)cc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccc(OC(F)(F)F)cc3)CC2)CC1.
What is the InChIKey of [2,6-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)phenyl]-[4-methyl-4-[4-(N-[4-(trifluoromethoxy)phenyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone?
The InChIKey is SCRUPSNZPGWPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41F3N4O3/c1-27-25-30(29-13-21-44(47)22-14-29)26-28(2)35(27)36(46)42-23-17-37(3,18-24-42)43-19-15-33(16-20-43)45(31-7-5-4-6-8-31)32-9-11-34(12-10-32)48-38(39,40)41/h4-14,21-22,25-26,33H,15-20,23-24H2,1-3H3.
What are the key properties of [2,6-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)phenyl]-[4-methyl-4-[4-(N-[4-(trifluoromethoxy)phenyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone?
[2,6-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)phenyl]-[4-methyl-4-[4-(N-[4-(trifluoromethoxy)phenyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone has a molecular weight of 658.77 g/mol, XLogP of 7.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)phenyl]-[4-methyl-4-[4-(N-[4-(trifluoromethoxy)phenyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 10211742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).