4,4,4-trifluoro-N-naphthalen-1-yl-2-[11,14,22,26-tetrakis[4-[2-(2-chloroprop-2-enoylamino)ethyl]phenoxy]-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-(naphthalen-1-ylamino)-1-oxobutan-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]butanamide

C96H70Cl4F6N8O14 — CID 166049144

IUPAC4,4,4-trifluoro-N-naphthalen-1-yl-2-[11,14,22,26-tetrakis[4-[2-(2-chloroprop-2-enoylamino)ethyl]phenoxy]-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-(naphthalen-1-ylamino)-1-oxobutan-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]butanamide
SMILESC=C(Cl)C(=O)NCCc1ccc(Oc2cc3c4c(cc(Oc5ccc(CCNC(=O)C(=C)Cl)cc5)c5c6c(Oc7ccc(CCNC(=O)C(=C)Cl)cc7)cc7c8c(cc(Oc9ccc(CCNC(=O)C(=C)Cl)cc9)c(c2c45)c86)C(=O)N(C(CC(F)(F)F)C(=O)Nc2cccc4ccccc24)C7=O)C(=O)N(C(CC(F)(F)F)C(=O)Nc2cccc4ccccc24)C3=O)cc1
InChIInChI=1S/C96H70Cl4F6N8O14/c1-49(97)85(115)107-39-35-53-19-27-59(28-20-53)125-73-43-65-77-66(92(122)113(91(65)121)71(47-95(101,102)103)89(119)111-69-17-9-13-57-11-5-7-15-63(57)69)45-75(127-61-31-23-55(24-32-61)37-41-109-87(117)51(3)99)81-82-76(128-62-33-25-56(26-34-62)38-42-110-88(118)52(4)100)46-68-78-67(44-74(80(84(78)82)79(73)83(77)81)126-60-29-21-54(22-30-60)36-40-108-86(116)50(2)98)93(123)114(94(68)124)72(48-96(104,105)106)90(120)112-70-18-10-14-58-12-6-8-16-64(58)70/h5-34,43-46,71-72H,1-4,35-42,47-48H2,(H,107,115)(H,108,116)(H,109,117)(H,110,118)(H,111,119)(H,112,120)
InChIKeyJAFUJQOHAIIWOU-UHFFFAOYSA-N
MW1815.46 g/mol
LogP19.97
Rot. Bonds32

About 4,4,4-trifluoro-N-naphthalen-1-yl-2-[11,14,22,26-tetrakis[4-[2-(2-chloroprop-2-enoylamino)ethyl]phenoxy]-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-(naphthalen-1-ylamino)-1-oxobutan-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]butanamide

4,4,4-trifluoro-N-naphthalen-1-yl-2-[11,14,22,26-tetrakis[4-[2-(2-chloroprop-2-enoylamino)ethyl]phenoxy]-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-(naphthalen-1-ylamino)-1-oxobutan-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]butanamide (PubChem CID 166049144) has the molecular formula C96H70Cl4F6N8O14 and a molecular weight of 1815.46 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-naphthalen-1-yl-2-[11,14,22,26-tetrakis[4-[2-(2-chloroprop-2-enoylamino)ethyl]phenoxy]-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-(naphthalen-1-ylamino)-1-oxobutan-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]butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-naphthalen-1-yl-2-[11,14,22,26-tetrakis[4-[2-(2-chloroprop-2-enoylamino)ethyl]phenoxy]-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-(naphthalen-1-ylamino)-1-oxobutan-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]butanamide
PubChem CID166049144
Molecular FormulaC96H70Cl4F6N8O14
Molecular Weight1815.46 g/mol
Exact Mass1812.37
IUPAC Name4,4,4-trifluoro-N-naphthalen-1-yl-2-[11,14,22,26-tetrakis[4-[2-(2-chloroprop-2-enoylamino)ethyl]phenoxy]-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-(naphthalen-1-ylamino)-1-oxobutan-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]butanamide
SMILESC=C(Cl)C(=O)NCCc1ccc(Oc2cc3c4c(cc(Oc5ccc(CCNC(=O)C(=C)Cl)cc5)c5c6c(Oc7ccc(CCNC(=O)C(=C)Cl)cc7)cc7c8c(cc(Oc9ccc(CCNC(=O)C(=C)Cl)cc9)c(c2c45)c86)C(=O)N(C(CC(F)(F)F)C(=O)Nc2cccc4ccccc24)C7=O)C(=O)N(C(CC(F)(F)F)C(=O)Nc2cccc4ccccc24)C3=O)cc1
InChIInChI=1S/C96H70Cl4F6N8O14/c1-49(97)85(115)107-39-35-53-19-27-59(28-20-53)125-73-43-65-77-66(92(122)113(91(65)121)71(47-95(101,102)103)89(119)111-69-17-9-13-57-11-5-7-15-63(57)69)45-75(127-61-31-23-55(24-32-61)37-41-109-87(117)51(3)99)81-82-76(128-62-33-25-56(26-34-62)38-42-110-88(118)52(4)100)46-68-78-67(44-74(80(84(78)82)79(73)83(77)81)126-60-29-21-54(22-30-60)36-40-108-86(116)50(2)98)93(123)114(94(68)124)72(48-96(104,105)106)90(120)112-70-18-10-14-58-12-6-8-16-64(58)70/h5-34,43-46,71-72H,1-4,35-42,47-48H2,(H,107,115)(H,108,116)(H,109,117)(H,110,118)(H,111,119)(H,112,120)
InChIKeyJAFUJQOHAIIWOU-UHFFFAOYSA-N
XLogP19.97
TPSA286.28 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds32
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001815.46
LogP ≤ 519.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 4,4,4-trifluoro-N-naphthalen-1-yl-2-[11,14,22,26-tetrakis[4-[2-(2-chloroprop-2-enoylamino)ethyl]phenoxy]-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-(naphthalen-1-ylamino)-1-oxobutan-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]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-naphthalen-1-yl-2-[11,14,22,26-tetrakis[4-[2-(2-chloroprop-2-enoylamino)ethyl]phenoxy]-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-(naphthalen-1-ylamino)-1-oxobutan-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]butanamide?
The IUPAC name of 4,4,4-trifluoro-N-naphthalen-1-yl-2-[11,14,22,26-tetrakis[4-[2-(2-chloroprop-2-enoylamino)ethyl]phenoxy]-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-(naphthalen-1-ylamino)-1-oxobutan-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]butanamide (CID 166049144) is 4,4,4-trifluoro-N-naphthalen-1-yl-2-[11,14,22,26-tetrakis[4-[2-(2-chloroprop-2-enoylamino)ethyl]phenoxy]-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-(naphthalen-1-ylamino)-1-oxobutan-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]butanamide.
What is the SMILES notation for 4,4,4-trifluoro-N-naphthalen-1-yl-2-[11,14,22,26-tetrakis[4-[2-(2-chloroprop-2-enoylamino)ethyl]phenoxy]-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-(naphthalen-1-ylamino)-1-oxobutan-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]butanamide?
The canonical SMILES for 4,4,4-trifluoro-N-naphthalen-1-yl-2-[11,14,22,26-tetrakis[4-[2-(2-chloroprop-2-enoylamino)ethyl]phenoxy]-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-(naphthalen-1-ylamino)-1-oxobutan-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]butanamide is C=C(Cl)C(=O)NCCc1ccc(Oc2cc3c4c(cc(Oc5ccc(CCNC(=O)C(=C)Cl)cc5)c5c6c(Oc7ccc(CCNC(=O)C(=C)Cl)cc7)cc7c8c(cc(Oc9ccc(CCNC(=O)C(=C)Cl)cc9)c(c2c45)c86)C(=O)N(C(CC(F)(F)F)C(=O)Nc2cccc4ccccc24)C7=O)C(=O)N(C(CC(F)(F)F)C(=O)Nc2cccc4ccccc24)C3=O)cc1.
What is the InChIKey of 4,4,4-trifluoro-N-naphthalen-1-yl-2-[11,14,22,26-tetrakis[4-[2-(2-chloroprop-2-enoylamino)ethyl]phenoxy]-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-(naphthalen-1-ylamino)-1-oxobutan-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]butanamide?
The InChIKey is JAFUJQOHAIIWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H70Cl4F6N8O14/c1-49(97)85(115)107-39-35-53-19-27-59(28-20-53)125-73-43-65-77-66(92(122)113(91(65)121)71(47-95(101,102)103)89(119)111-69-17-9-13-57-11-5-7-15-63(57)69)45-75(127-61-31-23-55(24-32-61)37-41-109-87(117)51(3)99)81-82-76(128-62-33-25-56(26-34-62)38-42-110-88(118)52(4)100)46-68-78-67(44-74(80(84(78)82)79(73)83(77)81)126-60-29-21-54(22-30-60)36-40-108-86(116)50(2)98)93(123)114(94(68)124)72(48-96(104,105)106)90(120)112-70-18-10-14-58-12-6-8-16-64(58)70/h5-34,43-46,71-72H,1-4,35-42,47-48H2,(H,107,115)(H,108,116)(H,109,117)(H,110,118)(H,111,119)(H,112,120).
What are the key properties of 4,4,4-trifluoro-N-naphthalen-1-yl-2-[11,14,22,26-tetrakis[4-[2-(2-chloroprop-2-enoylamino)ethyl]phenoxy]-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-(naphthalen-1-ylamino)-1-oxobutan-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]butanamide?
4,4,4-trifluoro-N-naphthalen-1-yl-2-[11,14,22,26-tetrakis[4-[2-(2-chloroprop-2-enoylamino)ethyl]phenoxy]-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-(naphthalen-1-ylamino)-1-oxobutan-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]butanamide has a molecular weight of 1815.46 g/mol, XLogP of 19.97, 32 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-naphthalen-1-yl-2-[11,14,22,26-tetrakis[4-[2-(2-chloroprop-2-enoylamino)ethyl]phenoxy]-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-(naphthalen-1-ylamino)-1-oxobutan-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]butanamide is sourced from PubChem (CID 166049144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).