6-[(5-chloro-3-pyridinyl)oxymethyl]-N-[1-[4-[3-[[5-(1-cyclohexylethylcarbamoyl)-2-pyridinyl]methoxy]-5-(trifluoromethyl)pyridin-1-ium-1-yl]cyclohexyl]ethyl]pyridine-3-carboxamide

C41H47ClF3N6O4+ — CID 123525877

IUPAC6-[(5-chloro-3-pyridinyl)oxymethyl]-N-[1-[4-[3-[[5-(1-cyclohexylethylcarbamoyl)-2-pyridinyl]methoxy]-5-(trifluoromethyl)pyridin-1-ium-1-yl]cyclohexyl]ethyl]pyridine-3-carboxamide
SMILESCC(NC(=O)c1ccc(COc2cc(C(F)(F)F)c[n+](C3CCC(C(C)NC(=O)c4ccc(COc5cncc(Cl)c5)nc4)CC3)c2)nc1)C1CCCCC1
InChIInChI=1S/C41H46ClF3N6O4/c1-26(28-6-4-3-5-7-28)49-39(52)30-9-13-35(48-19-30)25-55-38-16-32(41(43,44)45)22-51(23-38)36-14-10-29(11-15-36)27(2)50-40(53)31-8-12-34(47-18-31)24-54-37-17-33(42)20-46-21-37/h8-9,12-13,16-23,26-29,36H,3-7,10-11,14-15,24-25H2,1-2H3,(H-,49,50,52,53)/p+1
InChIKeyZYPPHRKJKLAHEZ-UHFFFAOYSA-O
MW780.31 g/mol
LogP8.24
Rot. Bonds13

About 6-[(5-chloro-3-pyridinyl)oxymethyl]-N-[1-[4-[3-[[5-(1-cyclohexylethylcarbamoyl)-2-pyridinyl]methoxy]-5-(trifluoromethyl)pyridin-1-ium-1-yl]cyclohexyl]ethyl]pyridine-3-carboxamide

6-[(5-chloro-3-pyridinyl)oxymethyl]-N-[1-[4-[3-[[5-(1-cyclohexylethylcarbamoyl)-2-pyridinyl]methoxy]-5-(trifluoromethyl)pyridin-1-ium-1-yl]cyclohexyl]ethyl]pyridine-3-carboxamide (PubChem CID 123525877) has the molecular formula C41H47ClF3N6O4+ and a molecular weight of 780.31 g/mol. Its IUPAC name is 6-[(5-chloro-3-pyridinyl)oxymethyl]-N-[1-[4-[3-[[5-(1-cyclohexylethylcarbamoyl)-2-pyridinyl]methoxy]-5-(trifluoromethyl)pyridin-1-ium-1-yl]cyclohexyl]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(5-chloro-3-pyridinyl)oxymethyl]-N-[1-[4-[3-[[5-(1-cyclohexylethylcarbamoyl)-2-pyridinyl]methoxy]-5-(trifluoromethyl)pyridin-1-ium-1-yl]cyclohexyl]ethyl]pyridine-3-carboxamide
PubChem CID123525877
Molecular FormulaC41H47ClF3N6O4+
Molecular Weight780.31 g/mol
Exact Mass779.33
IUPAC Name6-[(5-chloro-3-pyridinyl)oxymethyl]-N-[1-[4-[3-[[5-(1-cyclohexylethylcarbamoyl)-2-pyridinyl]methoxy]-5-(trifluoromethyl)pyridin-1-ium-1-yl]cyclohexyl]ethyl]pyridine-3-carboxamide
SMILESCC(NC(=O)c1ccc(COc2cc(C(F)(F)F)c[n+](C3CCC(C(C)NC(=O)c4ccc(COc5cncc(Cl)c5)nc4)CC3)c2)nc1)C1CCCCC1
InChIInChI=1S/C41H46ClF3N6O4/c1-26(28-6-4-3-5-7-28)49-39(52)30-9-13-35(48-19-30)25-55-38-16-32(41(43,44)45)22-51(23-38)36-14-10-29(11-15-36)27(2)50-40(53)31-8-12-34(47-18-31)24-54-37-17-33(42)20-46-21-37/h8-9,12-13,16-23,26-29,36H,3-7,10-11,14-15,24-25H2,1-2H3,(H-,49,50,52,53)/p+1
InChIKeyZYPPHRKJKLAHEZ-UHFFFAOYSA-O
XLogP8.24
TPSA119.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.31
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Mk-1064
CID 44633765
Methyl 6-((1-(4-(3,5-dichloroisonicotinamido)butan-2-yl)piperidin-4-yl)(4-(trifluoromethyl)phenyl)methoxy)picolinate
CID 11204472
[(2R,3S)-3-[4-[(6-chloro-2-pyridinyl)oxy]piperidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 127046995
N-[3-[4-[(6-chloro-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide
CID 11261838
N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carboxamide
CID 42630422
N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carboxamide
CID 42630547
6-chloro-N-[(3R)-3-[4-[4-ethoxy-3-fluoro-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
CID 57588154
N-[(1R)-1-cyclohexylethyl]-6-[(5-fluoro-3-pyridinyl)oxymethyl]pyridine-3-carboxamide
CID 58533685
N-[(1R)-1-cyclohexylethyl]-6-[[5-(trifluoromethyl)pyridin-3-yl]oxymethyl]pyridine-3-carboxamide
CID 58533723
N-(4-chloro-3-(5-ethoxypyridin-2-yl)phenyl)-2-methyl-6-(trifluoromethyl)nicotinamide
CID 58614681
N-(4-chloro-3-(5-(2,2,2-trifluoroethoxy)pyridin-2-yl)phenyl)-2-methyl-6-(trifluoromethyl)nicotinamide
CID 58614893
[3-(5-Chloropyridin-3-yl)oxy-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-[4-(trifluoromethyl)pyridin-3-yl]methanone
CID 59648067

Frequently Asked Questions

What is the IUPAC name of 6-[(5-chloro-3-pyridinyl)oxymethyl]-N-[1-[4-[3-[[5-(1-cyclohexylethylcarbamoyl)-2-pyridinyl]methoxy]-5-(trifluoromethyl)pyridin-1-ium-1-yl]cyclohexyl]ethyl]pyridine-3-carboxamide?
The IUPAC name of 6-[(5-chloro-3-pyridinyl)oxymethyl]-N-[1-[4-[3-[[5-(1-cyclohexylethylcarbamoyl)-2-pyridinyl]methoxy]-5-(trifluoromethyl)pyridin-1-ium-1-yl]cyclohexyl]ethyl]pyridine-3-carboxamide (CID 123525877) is 6-[(5-chloro-3-pyridinyl)oxymethyl]-N-[1-[4-[3-[[5-(1-cyclohexylethylcarbamoyl)-2-pyridinyl]methoxy]-5-(trifluoromethyl)pyridin-1-ium-1-yl]cyclohexyl]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[(5-chloro-3-pyridinyl)oxymethyl]-N-[1-[4-[3-[[5-(1-cyclohexylethylcarbamoyl)-2-pyridinyl]methoxy]-5-(trifluoromethyl)pyridin-1-ium-1-yl]cyclohexyl]ethyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[(5-chloro-3-pyridinyl)oxymethyl]-N-[1-[4-[3-[[5-(1-cyclohexylethylcarbamoyl)-2-pyridinyl]methoxy]-5-(trifluoromethyl)pyridin-1-ium-1-yl]cyclohexyl]ethyl]pyridine-3-carboxamide is CC(NC(=O)c1ccc(COc2cc(C(F)(F)F)c[n+](C3CCC(C(C)NC(=O)c4ccc(COc5cncc(Cl)c5)nc4)CC3)c2)nc1)C1CCCCC1.
What is the InChIKey of 6-[(5-chloro-3-pyridinyl)oxymethyl]-N-[1-[4-[3-[[5-(1-cyclohexylethylcarbamoyl)-2-pyridinyl]methoxy]-5-(trifluoromethyl)pyridin-1-ium-1-yl]cyclohexyl]ethyl]pyridine-3-carboxamide?
The InChIKey is ZYPPHRKJKLAHEZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H46ClF3N6O4/c1-26(28-6-4-3-5-7-28)49-39(52)30-9-13-35(48-19-30)25-55-38-16-32(41(43,44)45)22-51(23-38)36-14-10-29(11-15-36)27(2)50-40(53)31-8-12-34(47-18-31)24-54-37-17-33(42)20-46-21-37/h8-9,12-13,16-23,26-29,36H,3-7,10-11,14-15,24-25H2,1-2H3,(H-,49,50,52,53)/p+1.
What are the key properties of 6-[(5-chloro-3-pyridinyl)oxymethyl]-N-[1-[4-[3-[[5-(1-cyclohexylethylcarbamoyl)-2-pyridinyl]methoxy]-5-(trifluoromethyl)pyridin-1-ium-1-yl]cyclohexyl]ethyl]pyridine-3-carboxamide?
6-[(5-chloro-3-pyridinyl)oxymethyl]-N-[1-[4-[3-[[5-(1-cyclohexylethylcarbamoyl)-2-pyridinyl]methoxy]-5-(trifluoromethyl)pyridin-1-ium-1-yl]cyclohexyl]ethyl]pyridine-3-carboxamide has a molecular weight of 780.31 g/mol, XLogP of 8.24, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-chloro-3-pyridinyl)oxymethyl]-N-[1-[4-[3-[[5-(1-cyclohexylethylcarbamoyl)-2-pyridinyl]methoxy]-5-(trifluoromethyl)pyridin-1-ium-1-yl]cyclohexyl]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 123525877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).