[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

C39H43F3N4O3 — CID 10122579

IUPAC[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
SMILESCc1cc(-c2cc[n+]([O-])cc2)cc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccc(OC(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C39H43F3N4O3/c1-28-25-32(31-13-21-45(48)22-14-31)26-29(2)36(28)37(47)43-23-17-38(3,18-24-43)44-19-15-34(16-20-44)46(27-30-7-5-4-6-8-30)33-9-11-35(12-10-33)49-39(40,41)42/h4-14,21-22,25-26,34H,15-20,23-24,27H2,1-3H3
InChIKeyGHRBRNXMLRSZTO-UHFFFAOYSA-N
MW672.79 g/mol
LogP7.67
Rot. Bonds8

About [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

[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 (PubChem CID 10122579) has the molecular formula C39H43F3N4O3 and a molecular weight of 672.79 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID10122579
Molecular FormulaC39H43F3N4O3
Molecular Weight672.79 g/mol
Exact Mass672.33
IUPAC Name[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
SMILESCc1cc(-c2cc[n+]([O-])cc2)cc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccc(OC(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C39H43F3N4O3/c1-28-25-32(31-13-21-45(48)22-14-31)26-29(2)36(28)37(47)43-23-17-38(3,18-24-43)44-19-15-34(16-20-44)46(27-30-7-5-4-6-8-30)33-9-11-35(12-10-33)49-39(40,41)42/h4-14,21-22,25-26,34H,15-20,23-24,27H2,1-3H3
InChIKeyGHRBRNXMLRSZTO-UHFFFAOYSA-N
XLogP7.67
TPSA62.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.79
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1cc(-c2cc[n+]([O-])cc2)cc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccc(OC(F)(F)F)cc3)CC2)CC1.
What is the InChIKey of [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?
The InChIKey is GHRBRNXMLRSZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43F3N4O3/c1-28-25-32(31-13-21-45(48)22-14-31)26-29(2)36(28)37(47)43-23-17-38(3,18-24-43)44-19-15-34(16-20-44)46(27-30-7-5-4-6-8-30)33-9-11-35(12-10-33)49-39(40,41)42/h4-14,21-22,25-26,34H,15-20,23-24,27H2,1-3H3.
What are the key properties of [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?
[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 has a molecular weight of 672.79 g/mol, XLogP of 7.67, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 10122579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).