4,4,4-trifluoro-N-[4-(oxiran-2-ylmethylamino)phenyl]-2-[6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-18-[4,4,4-trifluoro-1-[4-(oxiran-2-ylmethylamino)anilino]-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

C74H52F6N6O12 — CID 167210847

IUPAC4,4,4-trifluoro-N-[4-(oxiran-2-ylmethylamino)phenyl]-2-[6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-18-[4,4,4-trifluoro-1-[4-(oxiran-2-ylmethylamino)anilino]-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
SMILESO=C(Nc1ccc(NCC2CO2)cc1)C(CC(F)(F)F)N1C(=O)c2cc(Oc3ccccc3)c3c4c(Oc5ccccc5)cc5c6c(cc(Oc7ccccc7)c(c7c(Oc8ccccc8)cc(c2c37)C1=O)c64)C(=O)N(C(CC(F)(F)F)C(=O)Nc1ccc(NCC2CO2)cc1)C5=O
InChIInChI=1S/C74H52F6N6O12/c75-73(76,77)33-53(67(87)83-41-25-21-39(22-26-41)81-35-47-37-93-47)85-69(89)49-29-55(95-43-13-5-1-6-14-43)61-62-56(96-44-15-7-2-8-16-44)30-51-60-52(72(92)86(71(51)91)54(34-74(78,79)80)68(88)84-42-27-23-40(24-28-42)82-36-48-38-94-48)32-58(98-46-19-11-4-12-20-46)64(66(60)62)63-57(97-45-17-9-3-10-18-45)31-50(70(85)90)59(49)65(61)63/h1-32,47-48,53-54,81-82H,33-38H2,(H,83,87)(H,84,88)
InChIKeyJCXWDURZTKMERL-UHFFFAOYSA-N
MW1331.25 g/mol
LogP15.64
Rot. Bonds22

About 4,4,4-trifluoro-N-[4-(oxiran-2-ylmethylamino)phenyl]-2-[6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-18-[4,4,4-trifluoro-1-[4-(oxiran-2-ylmethylamino)anilino]-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-[4-(oxiran-2-ylmethylamino)phenyl]-2-[6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-18-[4,4,4-trifluoro-1-[4-(oxiran-2-ylmethylamino)anilino]-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 167210847) has the molecular formula C74H52F6N6O12 and a molecular weight of 1331.25 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[4-(oxiran-2-ylmethylamino)phenyl]-2-[6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-18-[4,4,4-trifluoro-1-[4-(oxiran-2-ylmethylamino)anilino]-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-[4-(oxiran-2-ylmethylamino)phenyl]-2-[6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-18-[4,4,4-trifluoro-1-[4-(oxiran-2-ylmethylamino)anilino]-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 CID167210847
Molecular FormulaC74H52F6N6O12
Molecular Weight1331.25 g/mol
Exact Mass1330.35
IUPAC Name4,4,4-trifluoro-N-[4-(oxiran-2-ylmethylamino)phenyl]-2-[6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-18-[4,4,4-trifluoro-1-[4-(oxiran-2-ylmethylamino)anilino]-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
SMILESO=C(Nc1ccc(NCC2CO2)cc1)C(CC(F)(F)F)N1C(=O)c2cc(Oc3ccccc3)c3c4c(Oc5ccccc5)cc5c6c(cc(Oc7ccccc7)c(c7c(Oc8ccccc8)cc(c2c37)C1=O)c64)C(=O)N(C(CC(F)(F)F)C(=O)Nc1ccc(NCC2CO2)cc1)C5=O
InChIInChI=1S/C74H52F6N6O12/c75-73(76,77)33-53(67(87)83-41-25-21-39(22-26-41)81-35-47-37-93-47)85-69(89)49-29-55(95-43-13-5-1-6-14-43)61-62-56(96-44-15-7-2-8-16-44)30-51-60-52(72(92)86(71(51)91)54(34-74(78,79)80)68(88)84-42-27-23-40(24-28-42)82-36-48-38-94-48)32-58(98-46-19-11-4-12-20-46)64(66(60)62)63-57(97-45-17-9-3-10-18-45)31-50(70(85)90)59(49)65(61)63/h1-32,47-48,53-54,81-82H,33-38H2,(H,83,87)(H,84,88)
InChIKeyJCXWDURZTKMERL-UHFFFAOYSA-N
XLogP15.64
TPSA219.00 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001331.25
LogP ≤ 515.64
H-Bond Donors ≤ 54
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4,4,4-trifluoro-N-[4-(oxiran-2-ylmethylamino)phenyl]-2-[6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-18-[4,4,4-trifluoro-1-[4-(oxiran-2-ylmethylamino)anilino]-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-[4-(oxiran-2-ylmethylamino)phenyl]-2-[6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-18-[4,4,4-trifluoro-1-[4-(oxiran-2-ylmethylamino)anilino]-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-[4-(oxiran-2-ylmethylamino)phenyl]-2-[6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-18-[4,4,4-trifluoro-1-[4-(oxiran-2-ylmethylamino)anilino]-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 167210847) is 4,4,4-trifluoro-N-[4-(oxiran-2-ylmethylamino)phenyl]-2-[6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-18-[4,4,4-trifluoro-1-[4-(oxiran-2-ylmethylamino)anilino]-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-[4-(oxiran-2-ylmethylamino)phenyl]-2-[6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-18-[4,4,4-trifluoro-1-[4-(oxiran-2-ylmethylamino)anilino]-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-[4-(oxiran-2-ylmethylamino)phenyl]-2-[6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-18-[4,4,4-trifluoro-1-[4-(oxiran-2-ylmethylamino)anilino]-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 O=C(Nc1ccc(NCC2CO2)cc1)C(CC(F)(F)F)N1C(=O)c2cc(Oc3ccccc3)c3c4c(Oc5ccccc5)cc5c6c(cc(Oc7ccccc7)c(c7c(Oc8ccccc8)cc(c2c37)C1=O)c64)C(=O)N(C(CC(F)(F)F)C(=O)Nc1ccc(NCC2CO2)cc1)C5=O.
What is the InChIKey of 4,4,4-trifluoro-N-[4-(oxiran-2-ylmethylamino)phenyl]-2-[6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-18-[4,4,4-trifluoro-1-[4-(oxiran-2-ylmethylamino)anilino]-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 JCXWDURZTKMERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H52F6N6O12/c75-73(76,77)33-53(67(87)83-41-25-21-39(22-26-41)81-35-47-37-93-47)85-69(89)49-29-55(95-43-13-5-1-6-14-43)61-62-56(96-44-15-7-2-8-16-44)30-51-60-52(72(92)86(71(51)91)54(34-74(78,79)80)68(88)84-42-27-23-40(24-28-42)82-36-48-38-94-48)32-58(98-46-19-11-4-12-20-46)64(66(60)62)63-57(97-45-17-9-3-10-18-45)31-50(70(85)90)59(49)65(61)63/h1-32,47-48,53-54,81-82H,33-38H2,(H,83,87)(H,84,88).
What are the key properties of 4,4,4-trifluoro-N-[4-(oxiran-2-ylmethylamino)phenyl]-2-[6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-18-[4,4,4-trifluoro-1-[4-(oxiran-2-ylmethylamino)anilino]-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-[4-(oxiran-2-ylmethylamino)phenyl]-2-[6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-18-[4,4,4-trifluoro-1-[4-(oxiran-2-ylmethylamino)anilino]-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 1331.25 g/mol, XLogP of 15.64, 22 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[4-(oxiran-2-ylmethylamino)phenyl]-2-[6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-18-[4,4,4-trifluoro-1-[4-(oxiran-2-ylmethylamino)anilino]-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 167210847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).