2-[4-(4-fluorophenoxy)-3-[2-(4-fluorophenoxy)-5-[6-methyl-4-[2-(4-methylmorpholin-4-ium-4-yl)ethylcarbamoyl]-2-pyridinyl]phenyl]phenyl]-6-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyridine-4-carboxamide

C53H58F2N6O5+2 — CID 123177397

IUPAC2-[4-(4-fluorophenoxy)-3-[2-(4-fluorophenoxy)-5-[6-methyl-4-[2-(4-methylmorpholin-4-ium-4-yl)ethylcarbamoyl]-2-pyridinyl]phenyl]phenyl]-6-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyridine-4-carboxamide
SMILESCc1cc(C(=O)NCC[N+]2(C)CCCCC2)cc(-c2ccc(Oc3ccc(F)cc3)c(-c3cc(-c4cc(C(=O)NCC[N+]5(C)CCOCC5)cc(C)n4)ccc3Oc3ccc(F)cc3)c2)n1
InChIInChI=1S/C53H56F2N6O5/c1-36-30-40(52(62)56-20-24-60(3)22-6-5-7-23-60)34-48(58-36)38-8-18-50(65-44-14-10-42(54)11-15-44)46(32-38)47-33-39(9-19-51(47)66-45-16-12-43(55)13-17-45)49-35-41(31-37(2)59-49)53(63)57-21-25-61(4)26-28-64-29-27-61/h8-19,30-35H,5-7,20-29H2,1-4H3/p+2
InChIKeyXLVALWMRFFIMCR-UHFFFAOYSA-P
MW897.08 g/mol
LogP9.52
Rot. Bonds15

About 2-[4-(4-fluorophenoxy)-3-[2-(4-fluorophenoxy)-5-[6-methyl-4-[2-(4-methylmorpholin-4-ium-4-yl)ethylcarbamoyl]-2-pyridinyl]phenyl]phenyl]-6-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyridine-4-carboxamide

2-[4-(4-fluorophenoxy)-3-[2-(4-fluorophenoxy)-5-[6-methyl-4-[2-(4-methylmorpholin-4-ium-4-yl)ethylcarbamoyl]-2-pyridinyl]phenyl]phenyl]-6-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyridine-4-carboxamide (PubChem CID 123177397) has the molecular formula C53H58F2N6O5+2 and a molecular weight of 897.08 g/mol. Its IUPAC name is 2-[4-(4-fluorophenoxy)-3-[2-(4-fluorophenoxy)-5-[6-methyl-4-[2-(4-methylmorpholin-4-ium-4-yl)ethylcarbamoyl]-2-pyridinyl]phenyl]phenyl]-6-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenoxy)-3-[2-(4-fluorophenoxy)-5-[6-methyl-4-[2-(4-methylmorpholin-4-ium-4-yl)ethylcarbamoyl]-2-pyridinyl]phenyl]phenyl]-6-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyridine-4-carboxamide
PubChem CID123177397
Molecular FormulaC53H58F2N6O5+2
Molecular Weight897.08 g/mol
Exact Mass896.44
IUPAC Name2-[4-(4-fluorophenoxy)-3-[2-(4-fluorophenoxy)-5-[6-methyl-4-[2-(4-methylmorpholin-4-ium-4-yl)ethylcarbamoyl]-2-pyridinyl]phenyl]phenyl]-6-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyridine-4-carboxamide
SMILESCc1cc(C(=O)NCC[N+]2(C)CCCCC2)cc(-c2ccc(Oc3ccc(F)cc3)c(-c3cc(-c4cc(C(=O)NCC[N+]5(C)CCOCC5)cc(C)n4)ccc3Oc3ccc(F)cc3)c2)n1
InChIInChI=1S/C53H56F2N6O5/c1-36-30-40(52(62)56-20-24-60(3)22-6-5-7-23-60)34-48(58-36)38-8-18-50(65-44-14-10-42(54)11-15-44)46(32-38)47-33-39(9-19-51(47)66-45-16-12-43(55)13-17-45)49-35-41(31-37(2)59-49)53(63)57-21-25-61(4)26-28-64-29-27-61/h8-19,30-35H,5-7,20-29H2,1-4H3/p+2
InChIKeyXLVALWMRFFIMCR-UHFFFAOYSA-P
XLogP9.52
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.08
LogP ≤ 59.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(4-Fluorophenoxy)phenyl]-N-[2-(1-piperidinyl)ethyl]-2-pyridinecarboxamide
CID 11247128
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-N-(1-phenylcyclopropyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
CID 53464607
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
2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyridine-4-carboxamide
CID 71566103
N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-5-fluoropyridine-2-carboxamide
CID 91937593
2-(4-ethoxyphenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]quinoline-4-carboxamide
CID 3237125
N-[2-(4-morpholinyl)ethyl]-2-(4-propan-2-yloxyphenyl)-4-quinolinecarboxamide
CID 3442010
2-[(5S)-9-fluoro-2-[4-(morpholine-4-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-N-[(4-methoxyphenyl)methylcarbamoyl]-2-methylpropanamide
CID 118707977
6-[4-(4-Fluorophenoxy)phenyl]-4-(2-morpholin-4-ylethylamino)pyridine-2-carboxamide
CID 56943490
2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-(2-piperidin-1-ylethyl)pyridine-4-carboxamide
CID 66799586

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenoxy)-3-[2-(4-fluorophenoxy)-5-[6-methyl-4-[2-(4-methylmorpholin-4-ium-4-yl)ethylcarbamoyl]-2-pyridinyl]phenyl]phenyl]-6-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyridine-4-carboxamide?
The IUPAC name of 2-[4-(4-fluorophenoxy)-3-[2-(4-fluorophenoxy)-5-[6-methyl-4-[2-(4-methylmorpholin-4-ium-4-yl)ethylcarbamoyl]-2-pyridinyl]phenyl]phenyl]-6-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyridine-4-carboxamide (CID 123177397) is 2-[4-(4-fluorophenoxy)-3-[2-(4-fluorophenoxy)-5-[6-methyl-4-[2-(4-methylmorpholin-4-ium-4-yl)ethylcarbamoyl]-2-pyridinyl]phenyl]phenyl]-6-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-[4-(4-fluorophenoxy)-3-[2-(4-fluorophenoxy)-5-[6-methyl-4-[2-(4-methylmorpholin-4-ium-4-yl)ethylcarbamoyl]-2-pyridinyl]phenyl]phenyl]-6-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyridine-4-carboxamide?
The canonical SMILES for 2-[4-(4-fluorophenoxy)-3-[2-(4-fluorophenoxy)-5-[6-methyl-4-[2-(4-methylmorpholin-4-ium-4-yl)ethylcarbamoyl]-2-pyridinyl]phenyl]phenyl]-6-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyridine-4-carboxamide is Cc1cc(C(=O)NCC[N+]2(C)CCCCC2)cc(-c2ccc(Oc3ccc(F)cc3)c(-c3cc(-c4cc(C(=O)NCC[N+]5(C)CCOCC5)cc(C)n4)ccc3Oc3ccc(F)cc3)c2)n1.
What is the InChIKey of 2-[4-(4-fluorophenoxy)-3-[2-(4-fluorophenoxy)-5-[6-methyl-4-[2-(4-methylmorpholin-4-ium-4-yl)ethylcarbamoyl]-2-pyridinyl]phenyl]phenyl]-6-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyridine-4-carboxamide?
The InChIKey is XLVALWMRFFIMCR-UHFFFAOYSA-P. The full InChI is InChI=1S/C53H56F2N6O5/c1-36-30-40(52(62)56-20-24-60(3)22-6-5-7-23-60)34-48(58-36)38-8-18-50(65-44-14-10-42(54)11-15-44)46(32-38)47-33-39(9-19-51(47)66-45-16-12-43(55)13-17-45)49-35-41(31-37(2)59-49)53(63)57-21-25-61(4)26-28-64-29-27-61/h8-19,30-35H,5-7,20-29H2,1-4H3/p+2.
What are the key properties of 2-[4-(4-fluorophenoxy)-3-[2-(4-fluorophenoxy)-5-[6-methyl-4-[2-(4-methylmorpholin-4-ium-4-yl)ethylcarbamoyl]-2-pyridinyl]phenyl]phenyl]-6-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyridine-4-carboxamide?
2-[4-(4-fluorophenoxy)-3-[2-(4-fluorophenoxy)-5-[6-methyl-4-[2-(4-methylmorpholin-4-ium-4-yl)ethylcarbamoyl]-2-pyridinyl]phenyl]phenyl]-6-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyridine-4-carboxamide has a molecular weight of 897.08 g/mol, XLogP of 9.52, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenoxy)-3-[2-(4-fluorophenoxy)-5-[6-methyl-4-[2-(4-methylmorpholin-4-ium-4-yl)ethylcarbamoyl]-2-pyridinyl]phenyl]phenyl]-6-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyridine-4-carboxamide is sourced from PubChem (CID 123177397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).