4,4,4-trifluoro-N,N-bis[3-(oxiran-2-ylmethylamino)phenyl]-2-[11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-[3-(oxiran-2-ylmethylamino)-N-[3-(oxiran-2-ylmethylamino)phenyl]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

C96H78F6N8O14 — CID 167210902

IUPAC4,4,4-trifluoro-N,N-bis[3-(oxiran-2-ylmethylamino)phenyl]-2-[11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-[3-(oxiran-2-ylmethylamino)-N-[3-(oxiran-2-ylmethylamino)phenyl]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
SMILESCc1ccc(Oc2cc3c4c(cc(Oc5ccc(C)cc5)c5c6c(Oc7ccc(C)cc7)cc7c8c(cc(Oc9ccc(C)cc9)c(c2c45)c86)C(=O)N(C(CC(F)(F)F)C(=O)N(c2cccc(NCC4CO4)c2)c2cccc(NCC4CO4)c2)C7=O)C(=O)N(C(CC(F)(F)F)C(=O)N(c2cccc(NCC4CO4)c2)c2cccc(NCC4CO4)c2)C3=O)cc1
InChIInChI=1S/C96H78F6N8O14/c1-51-17-25-63(26-18-51)121-77-37-71-81-72(90(112)109(89(71)111)75(41-95(97,98)99)93(115)107(59-13-5-9-55(33-59)103-43-67-47-117-67)60-14-6-10-56(34-60)104-44-68-48-118-68)39-79(123-65-29-21-53(3)22-30-65)85-86-80(124-66-31-23-54(4)24-32-66)40-74-82-73(38-78(84(88(82)86)83(77)87(81)85)122-64-27-19-52(2)20-28-64)91(113)110(92(74)114)76(42-96(100,101)102)94(116)108(61-15-7-11-57(35-61)105-45-69-49-119-69)62-16-8-12-58(36-62)106-46-70-50-120-70/h5-40,67-70,75-76,103-106H,41-50H2,1-4H3
InChIKeyNDXWNFAWLIMAJW-UHFFFAOYSA-N
MW1681.71 g/mol
LogP19.95
Rot. Bonds30

About 4,4,4-trifluoro-N,N-bis[3-(oxiran-2-ylmethylamino)phenyl]-2-[11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-[3-(oxiran-2-ylmethylamino)-N-[3-(oxiran-2-ylmethylamino)phenyl]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,N-bis[3-(oxiran-2-ylmethylamino)phenyl]-2-[11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-[3-(oxiran-2-ylmethylamino)-N-[3-(oxiran-2-ylmethylamino)phenyl]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 167210902) has the molecular formula C96H78F6N8O14 and a molecular weight of 1681.71 g/mol. Its IUPAC name is 4,4,4-trifluoro-N,N-bis[3-(oxiran-2-ylmethylamino)phenyl]-2-[11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-[3-(oxiran-2-ylmethylamino)-N-[3-(oxiran-2-ylmethylamino)phenyl]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,N-bis[3-(oxiran-2-ylmethylamino)phenyl]-2-[11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-[3-(oxiran-2-ylmethylamino)-N-[3-(oxiran-2-ylmethylamino)phenyl]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 CID167210902
Molecular FormulaC96H78F6N8O14
Molecular Weight1681.71 g/mol
Exact Mass1680.55
IUPAC Name4,4,4-trifluoro-N,N-bis[3-(oxiran-2-ylmethylamino)phenyl]-2-[11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-[3-(oxiran-2-ylmethylamino)-N-[3-(oxiran-2-ylmethylamino)phenyl]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
SMILESCc1ccc(Oc2cc3c4c(cc(Oc5ccc(C)cc5)c5c6c(Oc7ccc(C)cc7)cc7c8c(cc(Oc9ccc(C)cc9)c(c2c45)c86)C(=O)N(C(CC(F)(F)F)C(=O)N(c2cccc(NCC4CO4)c2)c2cccc(NCC4CO4)c2)C7=O)C(=O)N(C(CC(F)(F)F)C(=O)N(c2cccc(NCC4CO4)c2)c2cccc(NCC4CO4)c2)C3=O)cc1
InChIInChI=1S/C96H78F6N8O14/c1-51-17-25-63(26-18-51)121-77-37-71-81-72(90(112)109(89(71)111)75(41-95(97,98)99)93(115)107(59-13-5-9-55(33-59)103-43-67-47-117-67)60-14-6-10-56(34-60)104-44-68-48-118-68)39-79(123-65-29-21-53(3)22-30-65)85-86-80(124-66-31-23-54(4)24-32-66)40-74-82-73(38-78(84(88(82)86)83(77)87(81)85)122-64-27-19-52(2)20-28-64)91(113)110(92(74)114)76(42-96(100,101)102)94(116)108(61-15-7-11-57(35-61)105-45-69-49-119-69)62-16-8-12-58(36-62)106-46-70-50-120-70/h5-40,67-70,75-76,103-106H,41-50H2,1-4H3
InChIKeyNDXWNFAWLIMAJW-UHFFFAOYSA-N
XLogP19.95
TPSA250.54 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001681.71
LogP ≤ 519.95
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4,4,4-trifluoro-N,N-bis[3-(oxiran-2-ylmethylamino)phenyl]-2-[11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-[3-(oxiran-2-ylmethylamino)-N-[3-(oxiran-2-ylmethylamino)phenyl]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,N-bis[3-(oxiran-2-ylmethylamino)phenyl]-2-[11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-[3-(oxiran-2-ylmethylamino)-N-[3-(oxiran-2-ylmethylamino)phenyl]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,N-bis[3-(oxiran-2-ylmethylamino)phenyl]-2-[11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-[3-(oxiran-2-ylmethylamino)-N-[3-(oxiran-2-ylmethylamino)phenyl]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 167210902) is 4,4,4-trifluoro-N,N-bis[3-(oxiran-2-ylmethylamino)phenyl]-2-[11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-[3-(oxiran-2-ylmethylamino)-N-[3-(oxiran-2-ylmethylamino)phenyl]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,N-bis[3-(oxiran-2-ylmethylamino)phenyl]-2-[11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-[3-(oxiran-2-ylmethylamino)-N-[3-(oxiran-2-ylmethylamino)phenyl]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,N-bis[3-(oxiran-2-ylmethylamino)phenyl]-2-[11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-[3-(oxiran-2-ylmethylamino)-N-[3-(oxiran-2-ylmethylamino)phenyl]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 Cc1ccc(Oc2cc3c4c(cc(Oc5ccc(C)cc5)c5c6c(Oc7ccc(C)cc7)cc7c8c(cc(Oc9ccc(C)cc9)c(c2c45)c86)C(=O)N(C(CC(F)(F)F)C(=O)N(c2cccc(NCC4CO4)c2)c2cccc(NCC4CO4)c2)C7=O)C(=O)N(C(CC(F)(F)F)C(=O)N(c2cccc(NCC4CO4)c2)c2cccc(NCC4CO4)c2)C3=O)cc1.
What is the InChIKey of 4,4,4-trifluoro-N,N-bis[3-(oxiran-2-ylmethylamino)phenyl]-2-[11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-[3-(oxiran-2-ylmethylamino)-N-[3-(oxiran-2-ylmethylamino)phenyl]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 NDXWNFAWLIMAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H78F6N8O14/c1-51-17-25-63(26-18-51)121-77-37-71-81-72(90(112)109(89(71)111)75(41-95(97,98)99)93(115)107(59-13-5-9-55(33-59)103-43-67-47-117-67)60-14-6-10-56(34-60)104-44-68-48-118-68)39-79(123-65-29-21-53(3)22-30-65)85-86-80(124-66-31-23-54(4)24-32-66)40-74-82-73(38-78(84(88(82)86)83(77)87(81)85)122-64-27-19-52(2)20-28-64)91(113)110(92(74)114)76(42-96(100,101)102)94(116)108(61-15-7-11-57(35-61)105-45-69-49-119-69)62-16-8-12-58(36-62)106-46-70-50-120-70/h5-40,67-70,75-76,103-106H,41-50H2,1-4H3.
What are the key properties of 4,4,4-trifluoro-N,N-bis[3-(oxiran-2-ylmethylamino)phenyl]-2-[11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-[3-(oxiran-2-ylmethylamino)-N-[3-(oxiran-2-ylmethylamino)phenyl]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,N-bis[3-(oxiran-2-ylmethylamino)phenyl]-2-[11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-[3-(oxiran-2-ylmethylamino)-N-[3-(oxiran-2-ylmethylamino)phenyl]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 1681.71 g/mol, XLogP of 19.95, 30 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N,N-bis[3-(oxiran-2-ylmethylamino)phenyl]-2-[11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-[3-(oxiran-2-ylmethylamino)-N-[3-(oxiran-2-ylmethylamino)phenyl]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 167210902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).