N-[3-chloro-4-[4-[3-[4-hydroxy-4-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]propanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide

C39H48ClF2N8O6+ — CID 166474323

IUPACN-[3-chloro-4-[4-[3-[4-hydroxy-4-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]propanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide
SMILESCOCCn1cc(-c2ccc(-c3cnc(C(=O)Nc4ccc(C(=O)N5CCN(C(=O)CC[N+]6(C)CCC(O)(CO)CC6)CC5)c(Cl)c4)n3C)c(F)c2F)c(C)n1
InChIInChI=1S/C39H47ClF2N8O6/c1-25-30(23-49(45-25)16-20-56-4)27-7-8-29(35(42)34(27)41)32-22-43-36(46(32)2)37(53)44-26-5-6-28(31(40)21-26)38(54)48-14-12-47(13-15-48)33(52)9-17-50(3)18-10-39(55,24-51)11-19-50/h5-8,21-23,51,55H,9-20,24H2,1-4H3/p+1
InChIKeyIXXBRYADHUCFPP-UHFFFAOYSA-O
MW798.31 g/mol
LogP3.73
Rot. Bonds12

About N-[3-chloro-4-[4-[3-[4-hydroxy-4-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]propanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide

N-[3-chloro-4-[4-[3-[4-hydroxy-4-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]propanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide (PubChem CID 166474323) has the molecular formula C39H48ClF2N8O6+ and a molecular weight of 798.31 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[3-[4-hydroxy-4-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]propanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-[3-[4-hydroxy-4-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]propanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide
PubChem CID166474323
Molecular FormulaC39H48ClF2N8O6+
Molecular Weight798.31 g/mol
Exact Mass797.33
IUPAC NameN-[3-chloro-4-[4-[3-[4-hydroxy-4-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]propanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide
SMILESCOCCn1cc(-c2ccc(-c3cnc(C(=O)Nc4ccc(C(=O)N5CCN(C(=O)CC[N+]6(C)CCC(O)(CO)CC6)CC5)c(Cl)c4)n3C)c(F)c2F)c(C)n1
InChIInChI=1S/C39H47ClF2N8O6/c1-25-30(23-49(45-25)16-20-56-4)27-7-8-29(35(42)34(27)41)32-22-43-36(46(32)2)37(53)44-26-5-6-28(31(40)21-26)38(54)48-14-12-47(13-15-48)33(52)9-17-50(3)18-10-39(55,24-51)11-19-50/h5-8,21-23,51,55H,9-20,24H2,1-4H3/p+1
InChIKeyIXXBRYADHUCFPP-UHFFFAOYSA-O
XLogP3.73
TPSA155.05 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500798.31
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-[3-[4-hydroxy-4-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]propanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide?
The IUPAC name of N-[3-chloro-4-[4-[3-[4-hydroxy-4-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]propanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide (CID 166474323) is N-[3-chloro-4-[4-[3-[4-hydroxy-4-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]propanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[4-[3-[4-hydroxy-4-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]propanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-[3-chloro-4-[4-[3-[4-hydroxy-4-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]propanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide is COCCn1cc(-c2ccc(-c3cnc(C(=O)Nc4ccc(C(=O)N5CCN(C(=O)CC[N+]6(C)CCC(O)(CO)CC6)CC5)c(Cl)c4)n3C)c(F)c2F)c(C)n1.
What is the InChIKey of N-[3-chloro-4-[4-[3-[4-hydroxy-4-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]propanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide?
The InChIKey is IXXBRYADHUCFPP-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H47ClF2N8O6/c1-25-30(23-49(45-25)16-20-56-4)27-7-8-29(35(42)34(27)41)32-22-43-36(46(32)2)37(53)44-26-5-6-28(31(40)21-26)38(54)48-14-12-47(13-15-48)33(52)9-17-50(3)18-10-39(55,24-51)11-19-50/h5-8,21-23,51,55H,9-20,24H2,1-4H3/p+1.
What are the key properties of N-[3-chloro-4-[4-[3-[4-hydroxy-4-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]propanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide?
N-[3-chloro-4-[4-[3-[4-hydroxy-4-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]propanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide has a molecular weight of 798.31 g/mol, XLogP of 3.73, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-[3-[4-hydroxy-4-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]propanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 166474323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).