carbanide;2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]pyridine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-(2-morpholin-4-ylethyl)pyridine-4-carboxamide

C52H58F2N6O6 — CID 157213656

IUPACcarbanide;2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]pyridine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-(2-morpholin-4-ylethyl)pyridine-4-carboxamide
SMILESCc1cc(C(=O)NCCN2CCOCC2)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.Cc1cc(C(=O)NCC[N+]2(C)CCOCC2)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.[CH3-]
InChIInChI=1S/C26H28FN3O3.C25H26FN3O3.CH3/c1-19-17-21(26(31)28-11-12-30(2)13-15-32-16-14-30)18-25(29-19)20-3-7-23(8-4-20)33-24-9-5-22(27)6-10-24;1-18-16-20(25(30)27-10-11-29-12-14-31-15-13-29)17-24(28-18)19-2-6-22(7-3-19)32-23-8-4-21(26)5-9-23;/h3-10,17-18H,11-16H2,1-2H3;2-9,16-17H,10-15H2,1H3,(H,27,30);1H3/q;;-1/p+1
InChIKeyASEAZADXRUAJRB-UHFFFAOYSA-O
MW901.07 g/mol
LogP8.70
Rot. Bonds14

About carbanide;2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]pyridine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-(2-morpholin-4-ylethyl)pyridine-4-carboxamide

carbanide;2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]pyridine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-(2-morpholin-4-ylethyl)pyridine-4-carboxamide (PubChem CID 157213656) has the molecular formula C52H58F2N6O6 and a molecular weight of 901.07 g/mol. Its IUPAC name is carbanide;2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]pyridine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-(2-morpholin-4-ylethyl)pyridine-4-carboxamide.

Molecular Properties

Compound Namecarbanide;2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]pyridine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-(2-morpholin-4-ylethyl)pyridine-4-carboxamide
PubChem CID157213656
Molecular FormulaC52H58F2N6O6
Molecular Weight901.07 g/mol
Exact Mass900.44
IUPAC Namecarbanide;2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]pyridine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-(2-morpholin-4-ylethyl)pyridine-4-carboxamide
SMILESCc1cc(C(=O)NCCN2CCOCC2)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.Cc1cc(C(=O)NCC[N+]2(C)CCOCC2)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.[CH3-]
InChIInChI=1S/C26H28FN3O3.C25H26FN3O3.CH3/c1-19-17-21(26(31)28-11-12-30(2)13-15-32-16-14-30)18-25(29-19)20-3-7-23(8-4-20)33-24-9-5-22(27)6-10-24;1-18-16-20(25(30)27-10-11-29-12-14-31-15-13-29)17-24(28-18)19-2-6-22(7-3-19)32-23-8-4-21(26)5-9-23;/h3-10,17-18H,11-16H2,1-2H3;2-9,16-17H,10-15H2,1H3,(H,27,30);1H3/q;;-1/p+1
InChIKeyASEAZADXRUAJRB-UHFFFAOYSA-O
XLogP8.70
TPSA124.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.07
LogP ≤ 58.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

4-(6-(18F)fluoro-2-pyridinyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl](18F)benzamide
CID 16105553
2,4-difluoro-5-[(4R)-3-[1-[[6-[4-[2-(isopropylamino)-2-oxo-ethyl]phenoxy]-2-methyl-3-pyridyl]methyl]-4-piperidyl]-2-oxo-4-phenyl-imidazolidin-1-yl]benzamide
CID 57394532
6-[4-(4-Fluorophenoxy)phenyl]-4-morpholin-4-ylpyridine-2-carboxamide
CID 10340527
6-[4-(4-Fluorophenoxy)phenyl]-N-[2-(1-piperidinyl)ethyl]-2-pyridinecarboxamide
CID 11247128
N-[2-(dimethylamino)ethyl]-6-[4-(4-fluorophenoxy)phenyl]-4-methoxypyridine-2-carboxamide
CID 11475352
1-[4-[4-[4-[2,6-Bis(4-methoxyphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 45375927
1-[4-[4-[4-[2-[4-(2-Hydroxyethoxy)phenyl]-6-phenylpyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 49798422
7-ethoxy-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
CID 53465062
N-methyl-4-[[6-methyl-5-[[4-[(5R)-3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzamide
CID 58835000
2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyridine-4-carboxamide
CID 71566103
methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
CID 91937612
2-(4-ethoxyphenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]quinoline-4-carboxamide
CID 3237125

Frequently Asked Questions

What is the IUPAC name of carbanide;2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]pyridine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-(2-morpholin-4-ylethyl)pyridine-4-carboxamide?
The IUPAC name of carbanide;2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]pyridine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-(2-morpholin-4-ylethyl)pyridine-4-carboxamide (CID 157213656) is carbanide;2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]pyridine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-(2-morpholin-4-ylethyl)pyridine-4-carboxamide.
What is the SMILES notation for carbanide;2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]pyridine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-(2-morpholin-4-ylethyl)pyridine-4-carboxamide?
The canonical SMILES for carbanide;2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]pyridine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-(2-morpholin-4-ylethyl)pyridine-4-carboxamide is Cc1cc(C(=O)NCCN2CCOCC2)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.Cc1cc(C(=O)NCC[N+]2(C)CCOCC2)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.[CH3-].
What is the InChIKey of carbanide;2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]pyridine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-(2-morpholin-4-ylethyl)pyridine-4-carboxamide?
The InChIKey is ASEAZADXRUAJRB-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H28FN3O3.C25H26FN3O3.CH3/c1-19-17-21(26(31)28-11-12-30(2)13-15-32-16-14-30)18-25(29-19)20-3-7-23(8-4-20)33-24-9-5-22(27)6-10-24;1-18-16-20(25(30)27-10-11-29-12-14-31-15-13-29)17-24(28-18)19-2-6-22(7-3-19)32-23-8-4-21(26)5-9-23;/h3-10,17-18H,11-16H2,1-2H3;2-9,16-17H,10-15H2,1H3,(H,27,30);1H3/q;;-1/p+1.
What are the key properties of carbanide;2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]pyridine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-(2-morpholin-4-ylethyl)pyridine-4-carboxamide?
carbanide;2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]pyridine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-(2-morpholin-4-ylethyl)pyridine-4-carboxamide has a molecular weight of 901.07 g/mol, XLogP of 8.70, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]pyridine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-(2-morpholin-4-ylethyl)pyridine-4-carboxamide is sourced from PubChem (CID 157213656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).