4,4,4-trifluoro-N-pyridin-4-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-oxo-1-(pyridin-4-ylamino)butan-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

C86H64Cl4F6N10O14 — CID 166049186

About 4,4,4-trifluoro-N-pyridin-4-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-oxo-1-(pyridin-4-ylamino)butan-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-pyridin-4-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-oxo-1-(pyridin-4-ylamino)butan-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 166049186) has the molecular formula C86H64Cl4F6N10O14 and a molecular weight of 1717.31 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-pyridin-4-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-oxo-1-(pyridin-4-ylamino)butan-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 Name: 4,4,4-trifluoro-N-pyridin-4-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-oxo-1-(pyridin-4-ylamino)butan-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: 166049186
• Molecular Formula: C86H64Cl4F6N10O14
• Molecular Weight: 1717.31 g/mol
• Exact Mass: 1714.33
• IUPAC Name: 4,4,4-trifluoro-N-pyridin-4-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-oxo-1-(pyridin-4-ylamino)butan-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
• SMILES: 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)Nc2ccncc2)C7=O)C(=O)N(C(CC(F)(F)F)C(=O)Nc2ccncc2)C3=O)cc1
• InChI: InChI=1S/C86H64Cl4F6N10O14/c1-43(87)75(107)99-33-21-47-5-13-53(14-6-47)117-63-37-57-67-58(82(114)105(81(57)113)61(41-85(91,92)93)79(111)103-51-25-29-97-30-26-51)39-65(119-55-17-9-49(10-18-55)23-35-101-77(109)45(3)89)71-72-66(120-56-19-11-50(12-20-56)24-36-102-78(110)46(4)90)40-60-68-59(83(115)106(84(60)116)62(42-86(94,95)96)80(112)104-52-27-31-98-32-28-52)38-64(70(74(68)72)69(63)73(67)71)118-54-15-7-48(8-16-54)22-34-100-76(108)44(2)88/h5-20,25-32,37-40,61-62H,1-4,21-24,33-36,41-42H2,(H,99,107)(H,100,108)(H,101,109)(H,102,110)(H,97,103,111)(H,98,104,112)
• InChIKey: AWCNAORLZTUKAJ-UHFFFAOYSA-N
• XLogP: 16.45
• TPSA: 312.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 32
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1717.31
LogP ≤ 5	16.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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'}

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-pyridin-4-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-oxo-1-(pyridin-4-ylamino)butan-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-pyridin-4-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-oxo-1-(pyridin-4-ylamino)butan-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 166049186) is 4,4,4-trifluoro-N-pyridin-4-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-oxo-1-(pyridin-4-ylamino)butan-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-pyridin-4-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-oxo-1-(pyridin-4-ylamino)butan-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-pyridin-4-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-oxo-1-(pyridin-4-ylamino)butan-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)Nc2ccncc2)C7=O)C(=O)N(C(CC(F)(F)F)C(=O)Nc2ccncc2)C3=O)cc1.

What is the InChIKey of 4,4,4-trifluoro-N-pyridin-4-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-oxo-1-(pyridin-4-ylamino)butan-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 AWCNAORLZTUKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H64Cl4F6N10O14/c1-43(87)75(107)99-33-21-47-5-13-53(14-6-47)117-63-37-57-67-58(82(114)105(81(57)113)61(41-85(91,92)93)79(111)103-51-25-29-97-30-26-51)39-65(119-55-17-9-49(10-18-55)23-35-101-77(109)45(3)89)71-72-66(120-56-19-11-50(12-20-56)24-36-102-78(110)46(4)90)40-60-68-59(83(115)106(84(60)116)62(42-86(94,95)96)80(112)104-52-27-31-98-32-28-52)38-64(70(74(68)72)69(63)73(67)71)118-54-15-7-48(8-16-54)22-34-100-76(108)44(2)88/h5-20,25-32,37-40,61-62H,1-4,21-24,33-36,41-42H2,(H,99,107)(H,100,108)(H,101,109)(H,102,110)(H,97,103,111)(H,98,104,112).

What are the key properties of 4,4,4-trifluoro-N-pyridin-4-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-oxo-1-(pyridin-4-ylamino)butan-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-pyridin-4-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-oxo-1-(pyridin-4-ylamino)butan-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 1717.31 g/mol, XLogP of 16.45, 32 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,4-trifluoro-N-pyridin-4-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-oxo-1-(pyridin-4-ylamino)butan-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 166049186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).