4-[1-[3-(3,4-dichlorophenyl)-4-[methyl-(2,3,4-trifluorobenzoyl)amino]butyl]piperidin-1-ium-1-yl]-N,N-dimethylpiperidine-4-carboxamide

C31H40Cl2F3N4O2+ — CID 87699380

IUPAC4-[1-[3-(3,4-dichlorophenyl)-4-[methyl-(2,3,4-trifluorobenzoyl)amino]butyl]piperidin-1-ium-1-yl]-N,N-dimethylpiperidine-4-carboxamide
SMILESCN(C)C(=O)C1([N+]2(CCC(CN(C)C(=O)c3ccc(F)c(F)c3F)c3ccc(Cl)c(Cl)c3)CCCCC2)CCNCC1
InChIInChI=1S/C31H40Cl2F3N4O2/c1-38(2)30(42)31(12-14-37-15-13-31)40(16-5-4-6-17-40)18-11-22(21-7-9-24(32)25(33)19-21)20-39(3)29(41)23-8-10-26(34)28(36)27(23)35/h7-10,19,22,37H,4-6,11-18,20H2,1-3H3/q+1
InChIKeyWFPQBEZLGULUCD-UHFFFAOYSA-N
MW628.59 g/mol
LogP5.87
Rot. Bonds9

About 4-[1-[3-(3,4-dichlorophenyl)-4-[methyl-(2,3,4-trifluorobenzoyl)amino]butyl]piperidin-1-ium-1-yl]-N,N-dimethylpiperidine-4-carboxamide

4-[1-[3-(3,4-dichlorophenyl)-4-[methyl-(2,3,4-trifluorobenzoyl)amino]butyl]piperidin-1-ium-1-yl]-N,N-dimethylpiperidine-4-carboxamide (PubChem CID 87699380) has the molecular formula C31H40Cl2F3N4O2+ and a molecular weight of 628.59 g/mol. Its IUPAC name is 4-[1-[3-(3,4-dichlorophenyl)-4-[methyl-(2,3,4-trifluorobenzoyl)amino]butyl]piperidin-1-ium-1-yl]-N,N-dimethylpiperidine-4-carboxamide.

Molecular Properties

Compound Name4-[1-[3-(3,4-dichlorophenyl)-4-[methyl-(2,3,4-trifluorobenzoyl)amino]butyl]piperidin-1-ium-1-yl]-N,N-dimethylpiperidine-4-carboxamide
PubChem CID87699380
Molecular FormulaC31H40Cl2F3N4O2+
Molecular Weight628.59 g/mol
Exact Mass627.25
IUPAC Name4-[1-[3-(3,4-dichlorophenyl)-4-[methyl-(2,3,4-trifluorobenzoyl)amino]butyl]piperidin-1-ium-1-yl]-N,N-dimethylpiperidine-4-carboxamide
SMILESCN(C)C(=O)C1([N+]2(CCC(CN(C)C(=O)c3ccc(F)c(F)c3F)c3ccc(Cl)c(Cl)c3)CCCCC2)CCNCC1
InChIInChI=1S/C31H40Cl2F3N4O2/c1-38(2)30(42)31(12-14-37-15-13-31)40(16-5-4-6-17-40)18-11-22(21-7-9-24(32)25(33)19-21)20-39(3)29(41)23-8-10-26(34)28(36)27(23)35/h7-10,19,22,37H,4-6,11-18,20H2,1-3H3/q+1
InChIKeyWFPQBEZLGULUCD-UHFFFAOYSA-N
XLogP5.87
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.59
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(3,4-dichlorophenyl)-4-[methyl-(2,3,4-trifluorobenzoyl)amino]butyl]piperidin-1-ium-1-yl]-N,N-dimethylpiperidine-4-carboxamide?
The IUPAC name of 4-[1-[3-(3,4-dichlorophenyl)-4-[methyl-(2,3,4-trifluorobenzoyl)amino]butyl]piperidin-1-ium-1-yl]-N,N-dimethylpiperidine-4-carboxamide (CID 87699380) is 4-[1-[3-(3,4-dichlorophenyl)-4-[methyl-(2,3,4-trifluorobenzoyl)amino]butyl]piperidin-1-ium-1-yl]-N,N-dimethylpiperidine-4-carboxamide.
What is the SMILES notation for 4-[1-[3-(3,4-dichlorophenyl)-4-[methyl-(2,3,4-trifluorobenzoyl)amino]butyl]piperidin-1-ium-1-yl]-N,N-dimethylpiperidine-4-carboxamide?
The canonical SMILES for 4-[1-[3-(3,4-dichlorophenyl)-4-[methyl-(2,3,4-trifluorobenzoyl)amino]butyl]piperidin-1-ium-1-yl]-N,N-dimethylpiperidine-4-carboxamide is CN(C)C(=O)C1([N+]2(CCC(CN(C)C(=O)c3ccc(F)c(F)c3F)c3ccc(Cl)c(Cl)c3)CCCCC2)CCNCC1.
What is the InChIKey of 4-[1-[3-(3,4-dichlorophenyl)-4-[methyl-(2,3,4-trifluorobenzoyl)amino]butyl]piperidin-1-ium-1-yl]-N,N-dimethylpiperidine-4-carboxamide?
The InChIKey is WFPQBEZLGULUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40Cl2F3N4O2/c1-38(2)30(42)31(12-14-37-15-13-31)40(16-5-4-6-17-40)18-11-22(21-7-9-24(32)25(33)19-21)20-39(3)29(41)23-8-10-26(34)28(36)27(23)35/h7-10,19,22,37H,4-6,11-18,20H2,1-3H3/q+1.
What are the key properties of 4-[1-[3-(3,4-dichlorophenyl)-4-[methyl-(2,3,4-trifluorobenzoyl)amino]butyl]piperidin-1-ium-1-yl]-N,N-dimethylpiperidine-4-carboxamide?
4-[1-[3-(3,4-dichlorophenyl)-4-[methyl-(2,3,4-trifluorobenzoyl)amino]butyl]piperidin-1-ium-1-yl]-N,N-dimethylpiperidine-4-carboxamide has a molecular weight of 628.59 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(3,4-dichlorophenyl)-4-[methyl-(2,3,4-trifluorobenzoyl)amino]butyl]piperidin-1-ium-1-yl]-N,N-dimethylpiperidine-4-carboxamide is sourced from PubChem (CID 87699380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).