4,4,4-trifluoro-N-naphthalen-1-yl-2-[11,14,22,26-tetrakis[4-(2-aminoethyl)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

C84H66F6N8O10 — CID 166049109

IUPAC4,4,4-trifluoro-N-naphthalen-1-yl-2-[11,14,22,26-tetrakis[4-(2-aminoethyl)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
SMILESNCCc1ccc(Oc2cc3c4c(cc(Oc5ccc(CCN)cc5)c5c6c(Oc7ccc(CCN)cc7)cc7c8c(cc(Oc9ccc(CCN)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/C84H66F6N8O10/c85-83(86,87)43-63(77(99)95-61-13-5-9-49-7-1-3-11-55(49)61)97-79(101)57-39-65(105-51-23-15-45(16-24-51)31-35-91)71-73-67(107-53-27-19-47(20-28-53)33-37-93)41-59-70-60(82(104)98(81(59)103)64(44-84(88,89)90)78(100)96-62-14-6-10-50-8-2-4-12-56(50)62)42-68(108-54-29-21-48(22-30-54)34-38-94)74(76(70)73)72-66(40-58(80(97)102)69(57)75(71)72)106-52-25-17-46(18-26-52)32-36-92/h1-30,39-42,63-64H,31-38,43-44,91-94H2,(H,95,99)(H,96,100)
InChIKeyZQIIQIKYQADYSW-UHFFFAOYSA-N
MW1461.49 g/mol
LogP16.33
Rot. Bonds24

About 4,4,4-trifluoro-N-naphthalen-1-yl-2-[11,14,22,26-tetrakis[4-(2-aminoethyl)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-aminoethyl)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 166049109) has the molecular formula C84H66F6N8O10 and a molecular weight of 1461.49 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-naphthalen-1-yl-2-[11,14,22,26-tetrakis[4-(2-aminoethyl)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-aminoethyl)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 CID166049109
Molecular FormulaC84H66F6N8O10
Molecular Weight1461.49 g/mol
Exact Mass1460.48
IUPAC Name4,4,4-trifluoro-N-naphthalen-1-yl-2-[11,14,22,26-tetrakis[4-(2-aminoethyl)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
SMILESNCCc1ccc(Oc2cc3c4c(cc(Oc5ccc(CCN)cc5)c5c6c(Oc7ccc(CCN)cc7)cc7c8c(cc(Oc9ccc(CCN)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/C84H66F6N8O10/c85-83(86,87)43-63(77(99)95-61-13-5-9-49-7-1-3-11-55(49)61)97-79(101)57-39-65(105-51-23-15-45(16-24-51)31-35-91)71-73-67(107-53-27-19-47(20-28-53)33-37-93)41-59-70-60(82(104)98(81(59)103)64(44-84(88,89)90)78(100)96-62-14-6-10-50-8-2-4-12-56(50)62)42-68(108-54-29-21-48(22-30-54)34-38-94)74(76(70)73)72-66(40-58(80(97)102)69(57)75(71)72)106-52-25-17-46(18-26-52)32-36-92/h1-30,39-42,63-64H,31-38,43-44,91-94H2,(H,95,99)(H,96,100)
InChIKeyZQIIQIKYQADYSW-UHFFFAOYSA-N
XLogP16.33
TPSA273.96 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001461.49
LogP ≤ 516.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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 4,4,4-trifluoro-N-naphthalen-1-yl-2-[11,14,22,26-tetrakis[4-(2-aminoethyl)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-aminoethyl)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-aminoethyl)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 166049109) is 4,4,4-trifluoro-N-naphthalen-1-yl-2-[11,14,22,26-tetrakis[4-(2-aminoethyl)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-aminoethyl)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-aminoethyl)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 NCCc1ccc(Oc2cc3c4c(cc(Oc5ccc(CCN)cc5)c5c6c(Oc7ccc(CCN)cc7)cc7c8c(cc(Oc9ccc(CCN)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-aminoethyl)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 ZQIIQIKYQADYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H66F6N8O10/c85-83(86,87)43-63(77(99)95-61-13-5-9-49-7-1-3-11-55(49)61)97-79(101)57-39-65(105-51-23-15-45(16-24-51)31-35-91)71-73-67(107-53-27-19-47(20-28-53)33-37-93)41-59-70-60(82(104)98(81(59)103)64(44-84(88,89)90)78(100)96-62-14-6-10-50-8-2-4-12-56(50)62)42-68(108-54-29-21-48(22-30-54)34-38-94)74(76(70)73)72-66(40-58(80(97)102)69(57)75(71)72)106-52-25-17-46(18-26-52)32-36-92/h1-30,39-42,63-64H,31-38,43-44,91-94H2,(H,95,99)(H,96,100).
What are the key properties of 4,4,4-trifluoro-N-naphthalen-1-yl-2-[11,14,22,26-tetrakis[4-(2-aminoethyl)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-aminoethyl)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 1461.49 g/mol, XLogP of 16.33, 24 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-aminoethyl)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 166049109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).