[2,6-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)phenyl]-[4-methyl-4-[4-(N-[5-(trifluoromethyl)-2-pyridinyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone

C37H40F3N5O2 — CID 10146137

IUPAC[2,6-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)phenyl]-[4-methyl-4-[4-(N-[5-(trifluoromethyl)-2-pyridinyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone
SMILESCc1cc(-c2cc[n+]([O-])cc2)cc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccc(C(F)(F)F)cn3)CC2)CC1
InChIInChI=1S/C37H40F3N5O2/c1-26-23-29(28-11-19-44(47)20-12-28)24-27(2)34(26)35(46)42-21-15-36(3,16-22-42)43-17-13-32(14-18-43)45(31-7-5-4-6-8-31)33-10-9-30(25-41-33)37(38,39)40/h4-12,19-20,23-25,32H,13-18,21-22H2,1-3H3
InChIKeyZPGWEKRALLHWRZ-UHFFFAOYSA-N
MW643.75 g/mol
LogP7.32
Rot. Bonds6

About [2,6-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)phenyl]-[4-methyl-4-[4-(N-[5-(trifluoromethyl)-2-pyridinyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone

[2,6-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)phenyl]-[4-methyl-4-[4-(N-[5-(trifluoromethyl)-2-pyridinyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone (PubChem CID 10146137) has the molecular formula C37H40F3N5O2 and a molecular weight of 643.75 g/mol. Its IUPAC name is [2,6-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)phenyl]-[4-methyl-4-[4-(N-[5-(trifluoromethyl)-2-pyridinyl]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-[5-(trifluoromethyl)-2-pyridinyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone
PubChem CID10146137
Molecular FormulaC37H40F3N5O2
Molecular Weight643.75 g/mol
Exact Mass643.31
IUPAC Name[2,6-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)phenyl]-[4-methyl-4-[4-(N-[5-(trifluoromethyl)-2-pyridinyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone
SMILESCc1cc(-c2cc[n+]([O-])cc2)cc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccc(C(F)(F)F)cn3)CC2)CC1
InChIInChI=1S/C37H40F3N5O2/c1-26-23-29(28-11-19-44(47)20-12-28)24-27(2)34(26)35(46)42-21-15-36(3,16-22-42)43-17-13-32(14-18-43)45(31-7-5-4-6-8-31)33-10-9-30(25-41-33)37(38,39)40/h4-12,19-20,23-25,32H,13-18,21-22H2,1-3H3
InChIKeyZPGWEKRALLHWRZ-UHFFFAOYSA-N
XLogP7.32
TPSA66.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.75
LogP ≤ 57.32
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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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-[5-(trifluoromethyl)-2-pyridinyl]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-[5-(trifluoromethyl)-2-pyridinyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone (CID 10146137) is [2,6-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)phenyl]-[4-methyl-4-[4-(N-[5-(trifluoromethyl)-2-pyridinyl]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-[5-(trifluoromethyl)-2-pyridinyl]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-[5-(trifluoromethyl)-2-pyridinyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone is Cc1cc(-c2cc[n+]([O-])cc2)cc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccc(C(F)(F)F)cn3)CC2)CC1.
What is the InChIKey of [2,6-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)phenyl]-[4-methyl-4-[4-(N-[5-(trifluoromethyl)-2-pyridinyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone?
The InChIKey is ZPGWEKRALLHWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F3N5O2/c1-26-23-29(28-11-19-44(47)20-12-28)24-27(2)34(26)35(46)42-21-15-36(3,16-22-42)43-17-13-32(14-18-43)45(31-7-5-4-6-8-31)33-10-9-30(25-41-33)37(38,39)40/h4-12,19-20,23-25,32H,13-18,21-22H2,1-3H3.
What are the key properties of [2,6-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)phenyl]-[4-methyl-4-[4-(N-[5-(trifluoromethyl)-2-pyridinyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone?
[2,6-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)phenyl]-[4-methyl-4-[4-(N-[5-(trifluoromethyl)-2-pyridinyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone has a molecular weight of 643.75 g/mol, XLogP of 7.32, 6 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-[5-(trifluoromethyl)-2-pyridinyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 10146137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).