(2,3,5,6-tetrafluorophenyl)methyl 6-[[16-[[6-[(2,3,5,6-tetrafluorophenyl)methoxycarbonyl]-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate

C40H40F8N4O8 — CID 171575547

IUPAC(2,3,5,6-tetrafluorophenyl)methyl 6-[[16-[[6-[(2,3,5,6-tetrafluorophenyl)methoxycarbonyl]-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate
SMILESO=C(OCc1c(F)c(F)cc(F)c1F)c1cccc(CN2CCOCCOCCN(Cc3cccc(C(=O)OCc4c(F)c(F)cc(F)c4F)n3)CCOCCOCC2)n1
InChIInChI=1S/C40H40F8N4O8/c41-29-19-30(42)36(46)27(35(29)45)23-59-39(53)33-5-1-3-25(49-33)21-51-7-11-55-15-17-57-13-9-52(10-14-58-18-16-56-12-8-51)22-26-4-2-6-34(50-26)40(54)60-24-28-37(47)31(43)20-32(44)38(28)48/h1-6,19-20H,7-18,21-24H2
InChIKeyXGTHPKMMMATCBT-UHFFFAOYSA-N
MW856.76 g/mol
LogP5.69
Rot. Bonds10

About (2,3,5,6-tetrafluorophenyl)methyl 6-[[16-[[6-[(2,3,5,6-tetrafluorophenyl)methoxycarbonyl]-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate

(2,3,5,6-tetrafluorophenyl)methyl 6-[[16-[[6-[(2,3,5,6-tetrafluorophenyl)methoxycarbonyl]-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate (PubChem CID 171575547) has the molecular formula C40H40F8N4O8 and a molecular weight of 856.76 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl)methyl 6-[[16-[[6-[(2,3,5,6-tetrafluorophenyl)methoxycarbonyl]-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Name(2,3,5,6-tetrafluorophenyl)methyl 6-[[16-[[6-[(2,3,5,6-tetrafluorophenyl)methoxycarbonyl]-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate
PubChem CID171575547
Molecular FormulaC40H40F8N4O8
Molecular Weight856.76 g/mol
Exact Mass856.27
IUPAC Name(2,3,5,6-tetrafluorophenyl)methyl 6-[[16-[[6-[(2,3,5,6-tetrafluorophenyl)methoxycarbonyl]-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate
SMILESO=C(OCc1c(F)c(F)cc(F)c1F)c1cccc(CN2CCOCCOCCN(Cc3cccc(C(=O)OCc4c(F)c(F)cc(F)c4F)n3)CCOCCOCC2)n1
InChIInChI=1S/C40H40F8N4O8/c41-29-19-30(42)36(46)27(35(29)45)23-59-39(53)33-5-1-3-25(49-33)21-51-7-11-55-15-17-57-13-9-52(10-14-58-18-16-56-12-8-51)22-26-4-2-6-34(50-26)40(54)60-24-28-37(47)31(43)20-32(44)38(28)48/h1-6,19-20H,7-18,21-24H2
InChIKeyXGTHPKMMMATCBT-UHFFFAOYSA-N
XLogP5.69
TPSA121.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.76
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (2,3,5,6-tetrafluorophenyl)methyl 6-[[16-[[6-[(2,3,5,6-tetrafluorophenyl)methoxycarbonyl]-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate with MolForge

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Related Compounds

6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-3,4-bis(2,3,5,6-tetrafluorophenyl)pyridine-2-carboxylic acid
CID 174155356
6-[[16-[[6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
CID 164597861
4-amino-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;hydrochloride
CID 138911411
methyl 6-[[(1S,18R)-14-[(6-methoxycarbonyl-2-pyridinyl)methyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosan-5-yl]methyl]pyridine-2-carboxylate
CID 155283747
methyl 6-[[(2R)-2-(hydroxymethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate
CID 155283748
methyl 6-[[20-(acetyloxymethyl)-14-[(6-methoxycarbonyl-2-pyridinyl)methyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosan-5-yl]methyl]pyridine-2-carboxylate
CID 164765904
6-[[16-[(6-carboxy-2-pyridinyl)methyl]-2-methyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
CID 155721211
6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-(methylcarbamothioylamino)pyridine-2-carboxylic acid
CID 135349084
N-methyl-6-(morpholin-4-ylmethyl)pyridin-2-amine
CID 79242984
methyl 6-[[16-[(4-aminocyclohexa-1,3-dien-5-yn-1-yl)-(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate
CID 164598810
amino-[6-(morpholin-4-ylmethyl)-2-pyridinyl]carbamic acid
CID 174630736
6-[[16-[[6-(dihydroxymethyl)-4-propan-2-yl-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
CID 171639395

Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl)methyl 6-[[16-[[6-[(2,3,5,6-tetrafluorophenyl)methoxycarbonyl]-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate?
The IUPAC name of (2,3,5,6-tetrafluorophenyl)methyl 6-[[16-[[6-[(2,3,5,6-tetrafluorophenyl)methoxycarbonyl]-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate (CID 171575547) is (2,3,5,6-tetrafluorophenyl)methyl 6-[[16-[[6-[(2,3,5,6-tetrafluorophenyl)methoxycarbonyl]-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate.
What is the SMILES notation for (2,3,5,6-tetrafluorophenyl)methyl 6-[[16-[[6-[(2,3,5,6-tetrafluorophenyl)methoxycarbonyl]-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate?
The canonical SMILES for (2,3,5,6-tetrafluorophenyl)methyl 6-[[16-[[6-[(2,3,5,6-tetrafluorophenyl)methoxycarbonyl]-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate is O=C(OCc1c(F)c(F)cc(F)c1F)c1cccc(CN2CCOCCOCCN(Cc3cccc(C(=O)OCc4c(F)c(F)cc(F)c4F)n3)CCOCCOCC2)n1.
What is the InChIKey of (2,3,5,6-tetrafluorophenyl)methyl 6-[[16-[[6-[(2,3,5,6-tetrafluorophenyl)methoxycarbonyl]-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate?
The InChIKey is XGTHPKMMMATCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40F8N4O8/c41-29-19-30(42)36(46)27(35(29)45)23-59-39(53)33-5-1-3-25(49-33)21-51-7-11-55-15-17-57-13-9-52(10-14-58-18-16-56-12-8-51)22-26-4-2-6-34(50-26)40(54)60-24-28-37(47)31(43)20-32(44)38(28)48/h1-6,19-20H,7-18,21-24H2.
What are the key properties of (2,3,5,6-tetrafluorophenyl)methyl 6-[[16-[[6-[(2,3,5,6-tetrafluorophenyl)methoxycarbonyl]-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate?
(2,3,5,6-tetrafluorophenyl)methyl 6-[[16-[[6-[(2,3,5,6-tetrafluorophenyl)methoxycarbonyl]-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate has a molecular weight of 856.76 g/mol, XLogP of 5.69, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluorophenyl)methyl 6-[[16-[[6-[(2,3,5,6-tetrafluorophenyl)methoxycarbonyl]-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 171575547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).