pyridin-4-yl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis[4-(2-hydroxyethyl)phenoxy]-6,8,17,19-tetraoxo-18-(4,4,4-trifluoro-1-oxo-1-pyridin-4-yloxybutan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoate

C74H54F6N4O16 — CID 167319879

IUPACpyridin-4-yl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis[4-(2-hydroxyethyl)phenoxy]-6,8,17,19-tetraoxo-18-(4,4,4-trifluoro-1-oxo-1-pyridin-4-yloxybutan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoate
SMILESO=C(Oc1ccncc1)C(CC(F)(F)F)N1C(=O)c2cc(Oc3ccc(CCO)cc3)c3c4c(Oc5ccc(CCO)cc5)cc5c6c(cc(Oc7ccc(CCO)cc7)c(c7c(Oc8ccc(CCO)cc8)cc(c2c37)C1=O)c64)C(=O)N(C(CC(F)(F)F)C(=O)Oc1ccncc1)C5=O
InChIInChI=1S/C74H54F6N4O16/c75-73(76,77)37-53(71(93)99-47-17-25-81-26-18-47)83-67(89)49-33-55(95-43-9-1-39(2-10-43)21-29-85)61-62-56(96-44-11-3-40(4-12-44)22-30-86)34-51-60-52(70(92)84(69(51)91)54(38-74(78,79)80)72(94)100-48-19-27-82-28-20-48)36-58(98-46-15-7-42(8-16-46)24-32-88)64(66(60)62)63-57(35-50(68(83)90)59(49)65(61)63)97-45-13-5-41(6-14-45)23-31-87/h1-20,25-28,33-36,53-54,85-88H,21-24,29-32,37-38H2
InChIKeyNBJFCOMYPMJIHH-UHFFFAOYSA-N
MW1369.25 g/mol
LogP12.88
Rot. Bonds24

About pyridin-4-yl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis[4-(2-hydroxyethyl)phenoxy]-6,8,17,19-tetraoxo-18-(4,4,4-trifluoro-1-oxo-1-pyridin-4-yloxybutan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoate

pyridin-4-yl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis[4-(2-hydroxyethyl)phenoxy]-6,8,17,19-tetraoxo-18-(4,4,4-trifluoro-1-oxo-1-pyridin-4-yloxybutan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoate (PubChem CID 167319879) has the molecular formula C74H54F6N4O16 and a molecular weight of 1369.25 g/mol. Its IUPAC name is pyridin-4-yl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis[4-(2-hydroxyethyl)phenoxy]-6,8,17,19-tetraoxo-18-(4,4,4-trifluoro-1-oxo-1-pyridin-4-yloxybutan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoate.

Molecular Properties

Compound Namepyridin-4-yl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis[4-(2-hydroxyethyl)phenoxy]-6,8,17,19-tetraoxo-18-(4,4,4-trifluoro-1-oxo-1-pyridin-4-yloxybutan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoate
PubChem CID167319879
Molecular FormulaC74H54F6N4O16
Molecular Weight1369.25 g/mol
Exact Mass1368.34
IUPAC Namepyridin-4-yl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis[4-(2-hydroxyethyl)phenoxy]-6,8,17,19-tetraoxo-18-(4,4,4-trifluoro-1-oxo-1-pyridin-4-yloxybutan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoate
SMILESO=C(Oc1ccncc1)C(CC(F)(F)F)N1C(=O)c2cc(Oc3ccc(CCO)cc3)c3c4c(Oc5ccc(CCO)cc5)cc5c6c(cc(Oc7ccc(CCO)cc7)c(c7c(Oc8ccc(CCO)cc8)cc(c2c37)C1=O)c64)C(=O)N(C(CC(F)(F)F)C(=O)Oc1ccncc1)C5=O
InChIInChI=1S/C74H54F6N4O16/c75-73(76,77)37-53(71(93)99-47-17-25-81-26-18-47)83-67(89)49-33-55(95-43-9-1-39(2-10-43)21-29-85)61-62-56(96-44-11-3-40(4-12-44)22-30-86)34-51-60-52(70(92)84(69(51)91)54(38-74(78,79)80)72(94)100-48-19-27-82-28-20-48)36-58(98-46-15-7-42(8-16-46)24-32-88)64(66(60)62)63-57(35-50(68(83)90)59(49)65(61)63)97-45-13-5-41(6-14-45)23-31-87/h1-20,25-28,33-36,53-54,85-88H,21-24,29-32,37-38H2
InChIKeyNBJFCOMYPMJIHH-UHFFFAOYSA-N
XLogP12.88
TPSA270.98 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001369.25
LogP ≤ 512.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze pyridin-4-yl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis[4-(2-hydroxyethyl)phenoxy]-6,8,17,19-tetraoxo-18-(4,4,4-trifluoro-1-oxo-1-pyridin-4-yloxybutan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of pyridin-4-yl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis[4-(2-hydroxyethyl)phenoxy]-6,8,17,19-tetraoxo-18-(4,4,4-trifluoro-1-oxo-1-pyridin-4-yloxybutan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoate?
The IUPAC name of pyridin-4-yl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis[4-(2-hydroxyethyl)phenoxy]-6,8,17,19-tetraoxo-18-(4,4,4-trifluoro-1-oxo-1-pyridin-4-yloxybutan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoate (CID 167319879) is pyridin-4-yl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis[4-(2-hydroxyethyl)phenoxy]-6,8,17,19-tetraoxo-18-(4,4,4-trifluoro-1-oxo-1-pyridin-4-yloxybutan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoate.
What is the SMILES notation for pyridin-4-yl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis[4-(2-hydroxyethyl)phenoxy]-6,8,17,19-tetraoxo-18-(4,4,4-trifluoro-1-oxo-1-pyridin-4-yloxybutan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoate?
The canonical SMILES for pyridin-4-yl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis[4-(2-hydroxyethyl)phenoxy]-6,8,17,19-tetraoxo-18-(4,4,4-trifluoro-1-oxo-1-pyridin-4-yloxybutan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoate is O=C(Oc1ccncc1)C(CC(F)(F)F)N1C(=O)c2cc(Oc3ccc(CCO)cc3)c3c4c(Oc5ccc(CCO)cc5)cc5c6c(cc(Oc7ccc(CCO)cc7)c(c7c(Oc8ccc(CCO)cc8)cc(c2c37)C1=O)c64)C(=O)N(C(CC(F)(F)F)C(=O)Oc1ccncc1)C5=O.
What is the InChIKey of pyridin-4-yl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis[4-(2-hydroxyethyl)phenoxy]-6,8,17,19-tetraoxo-18-(4,4,4-trifluoro-1-oxo-1-pyridin-4-yloxybutan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoate?
The InChIKey is NBJFCOMYPMJIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H54F6N4O16/c75-73(76,77)37-53(71(93)99-47-17-25-81-26-18-47)83-67(89)49-33-55(95-43-9-1-39(2-10-43)21-29-85)61-62-56(96-44-11-3-40(4-12-44)22-30-86)34-51-60-52(70(92)84(69(51)91)54(38-74(78,79)80)72(94)100-48-19-27-82-28-20-48)36-58(98-46-15-7-42(8-16-46)24-32-88)64(66(60)62)63-57(35-50(68(83)90)59(49)65(61)63)97-45-13-5-41(6-14-45)23-31-87/h1-20,25-28,33-36,53-54,85-88H,21-24,29-32,37-38H2.
What are the key properties of pyridin-4-yl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis[4-(2-hydroxyethyl)phenoxy]-6,8,17,19-tetraoxo-18-(4,4,4-trifluoro-1-oxo-1-pyridin-4-yloxybutan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoate?
pyridin-4-yl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis[4-(2-hydroxyethyl)phenoxy]-6,8,17,19-tetraoxo-18-(4,4,4-trifluoro-1-oxo-1-pyridin-4-yloxybutan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoate has a molecular weight of 1369.25 g/mol, XLogP of 12.88, 24 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-yl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis[4-(2-hydroxyethyl)phenoxy]-6,8,17,19-tetraoxo-18-(4,4,4-trifluoro-1-oxo-1-pyridin-4-yloxybutan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoate is sourced from PubChem (CID 167319879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).