carbanide;N-(1,1-dimethylpiperidin-1-ium-4-yl)-2-[4-(4-fluorophenoxy)phenyl]-N,6-dimethylpyridine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-N,6-dimethyl-N-(1-methylpiperidin-4-yl)pyridine-4-carboxamide

C54H62F2N6O4 — CID 157328759

IUPACcarbanide;N-(1,1-dimethylpiperidin-1-ium-4-yl)-2-[4-(4-fluorophenoxy)phenyl]-N,6-dimethylpyridine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-N,6-dimethyl-N-(1-methylpiperidin-4-yl)pyridine-4-carboxamide
SMILESCc1cc(C(=O)N(C)C2CCN(C)CC2)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.Cc1cc(C(=O)N(C)C2CC[N+](C)(C)CC2)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.[CH3-]
InChIInChI=1S/C27H31FN3O2.C26H28FN3O2.CH3/c1-19-17-21(27(32)30(2)23-13-15-31(3,4)16-14-23)18-26(29-19)20-5-9-24(10-6-20)33-25-11-7-22(28)8-12-25;1-18-16-20(26(31)30(3)22-12-14-29(2)15-13-22)17-25(28-18)19-4-8-23(9-5-19)32-24-10-6-21(27)7-11-24;/h5-12,17-18,23H,13-16H2,1-4H3;4-11,16-17,22H,12-15H2,1-3H3;1H3/q+1;;-1
InChIKeyBFANANRSMPUECT-UHFFFAOYSA-N
MW897.12 g/mol
LogP10.90
Rot. Bonds10

About carbanide;N-(1,1-dimethylpiperidin-1-ium-4-yl)-2-[4-(4-fluorophenoxy)phenyl]-N,6-dimethylpyridine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-N,6-dimethyl-N-(1-methylpiperidin-4-yl)pyridine-4-carboxamide

carbanide;N-(1,1-dimethylpiperidin-1-ium-4-yl)-2-[4-(4-fluorophenoxy)phenyl]-N,6-dimethylpyridine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-N,6-dimethyl-N-(1-methylpiperidin-4-yl)pyridine-4-carboxamide (PubChem CID 157328759) has the molecular formula C54H62F2N6O4 and a molecular weight of 897.12 g/mol. Its IUPAC name is carbanide;N-(1,1-dimethylpiperidin-1-ium-4-yl)-2-[4-(4-fluorophenoxy)phenyl]-N,6-dimethylpyridine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-N,6-dimethyl-N-(1-methylpiperidin-4-yl)pyridine-4-carboxamide.

Molecular Properties

Compound Namecarbanide;N-(1,1-dimethylpiperidin-1-ium-4-yl)-2-[4-(4-fluorophenoxy)phenyl]-N,6-dimethylpyridine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-N,6-dimethyl-N-(1-methylpiperidin-4-yl)pyridine-4-carboxamide
PubChem CID157328759
Molecular FormulaC54H62F2N6O4
Molecular Weight897.12 g/mol
Exact Mass896.48
IUPAC Namecarbanide;N-(1,1-dimethylpiperidin-1-ium-4-yl)-2-[4-(4-fluorophenoxy)phenyl]-N,6-dimethylpyridine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-N,6-dimethyl-N-(1-methylpiperidin-4-yl)pyridine-4-carboxamide
SMILESCc1cc(C(=O)N(C)C2CCN(C)CC2)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.Cc1cc(C(=O)N(C)C2CC[N+](C)(C)CC2)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.[CH3-]
InChIInChI=1S/C27H31FN3O2.C26H28FN3O2.CH3/c1-19-17-21(27(32)30(2)23-13-15-31(3,4)16-14-23)18-26(29-19)20-5-9-24(10-6-20)33-25-11-7-22(28)8-12-25;1-18-16-20(26(31)30(3)22-12-14-29(2)15-13-22)17-25(28-18)19-4-8-23(9-5-19)32-24-10-6-21(27)7-11-24;/h5-12,17-18,23H,13-16H2,1-4H3;4-11,16-17,22H,12-15H2,1-3H3;1H3/q+1;;-1
InChIKeyBFANANRSMPUECT-UHFFFAOYSA-N
XLogP10.90
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.12
LogP ≤ 510.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of carbanide;N-(1,1-dimethylpiperidin-1-ium-4-yl)-2-[4-(4-fluorophenoxy)phenyl]-N,6-dimethylpyridine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-N,6-dimethyl-N-(1-methylpiperidin-4-yl)pyridine-4-carboxamide?
The IUPAC name of carbanide;N-(1,1-dimethylpiperidin-1-ium-4-yl)-2-[4-(4-fluorophenoxy)phenyl]-N,6-dimethylpyridine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-N,6-dimethyl-N-(1-methylpiperidin-4-yl)pyridine-4-carboxamide (CID 157328759) is carbanide;N-(1,1-dimethylpiperidin-1-ium-4-yl)-2-[4-(4-fluorophenoxy)phenyl]-N,6-dimethylpyridine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-N,6-dimethyl-N-(1-methylpiperidin-4-yl)pyridine-4-carboxamide.
What is the SMILES notation for carbanide;N-(1,1-dimethylpiperidin-1-ium-4-yl)-2-[4-(4-fluorophenoxy)phenyl]-N,6-dimethylpyridine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-N,6-dimethyl-N-(1-methylpiperidin-4-yl)pyridine-4-carboxamide?
The canonical SMILES for carbanide;N-(1,1-dimethylpiperidin-1-ium-4-yl)-2-[4-(4-fluorophenoxy)phenyl]-N,6-dimethylpyridine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-N,6-dimethyl-N-(1-methylpiperidin-4-yl)pyridine-4-carboxamide is Cc1cc(C(=O)N(C)C2CCN(C)CC2)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.Cc1cc(C(=O)N(C)C2CC[N+](C)(C)CC2)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.[CH3-].
What is the InChIKey of carbanide;N-(1,1-dimethylpiperidin-1-ium-4-yl)-2-[4-(4-fluorophenoxy)phenyl]-N,6-dimethylpyridine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-N,6-dimethyl-N-(1-methylpiperidin-4-yl)pyridine-4-carboxamide?
The InChIKey is BFANANRSMPUECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN3O2.C26H28FN3O2.CH3/c1-19-17-21(27(32)30(2)23-13-15-31(3,4)16-14-23)18-26(29-19)20-5-9-24(10-6-20)33-25-11-7-22(28)8-12-25;1-18-16-20(26(31)30(3)22-12-14-29(2)15-13-22)17-25(28-18)19-4-8-23(9-5-19)32-24-10-6-21(27)7-11-24;/h5-12,17-18,23H,13-16H2,1-4H3;4-11,16-17,22H,12-15H2,1-3H3;1H3/q+1;;-1.
What are the key properties of carbanide;N-(1,1-dimethylpiperidin-1-ium-4-yl)-2-[4-(4-fluorophenoxy)phenyl]-N,6-dimethylpyridine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-N,6-dimethyl-N-(1-methylpiperidin-4-yl)pyridine-4-carboxamide?
carbanide;N-(1,1-dimethylpiperidin-1-ium-4-yl)-2-[4-(4-fluorophenoxy)phenyl]-N,6-dimethylpyridine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-N,6-dimethyl-N-(1-methylpiperidin-4-yl)pyridine-4-carboxamide has a molecular weight of 897.12 g/mol, XLogP of 10.90, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;N-(1,1-dimethylpiperidin-1-ium-4-yl)-2-[4-(4-fluorophenoxy)phenyl]-N,6-dimethylpyridine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-N,6-dimethyl-N-(1-methylpiperidin-4-yl)pyridine-4-carboxamide is sourced from PubChem (CID 157328759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).