N,N-diethyl-2-[(10R,12S,17S,18R)-10-[[1-(4-fluorophenyl)triazol-4-yl]methoxy]-7,13-dioxo-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaen-17-yl]acetamide

C40H43F4N7O5 — CID 146117458

IUPACN,N-diethyl-2-[(10R,12S,17S,18R)-10-[[1-(4-fluorophenyl)triazol-4-yl]methoxy]-7,13-dioxo-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaen-17-yl]acetamide
SMILESCCN(CC)C(=O)C[C@@H]1CCN2C[C@@H]1CCOc1cc(C(F)(F)F)cc(n1)-c1cccc(c1)C(=O)N1C[C@H](OCc3cn(-c4ccc(F)cc4)nn3)C[C@H]1C2=O
InChIInChI=1S/C40H43F4N7O5/c1-3-48(4-2)37(52)17-25-12-14-49-21-28(25)13-15-55-36-19-29(40(42,43)44)18-34(45-36)26-6-5-7-27(16-26)38(53)50-23-33(20-35(50)39(49)54)56-24-31-22-51(47-46-31)32-10-8-30(41)9-11-32/h5-11,16,18-19,22,25,28,33,35H,3-4,12-15,17,20-21,23-24H2,1-2H3/t25-,28-,33+,35-/m0/s1
InChIKeyPAUXBYFLEYSDLJ-CUDNYZGFSA-N
MW777.82 g/mol
LogP5.79
Rot. Bonds8

About N,N-diethyl-2-[(10R,12S,17S,18R)-10-[[1-(4-fluorophenyl)triazol-4-yl]methoxy]-7,13-dioxo-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaen-17-yl]acetamide

N,N-diethyl-2-[(10R,12S,17S,18R)-10-[[1-(4-fluorophenyl)triazol-4-yl]methoxy]-7,13-dioxo-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaen-17-yl]acetamide (PubChem CID 146117458) has the molecular formula C40H43F4N7O5 and a molecular weight of 777.82 g/mol. Its IUPAC name is N,N-diethyl-2-[(10R,12S,17S,18R)-10-[[1-(4-fluorophenyl)triazol-4-yl]methoxy]-7,13-dioxo-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaen-17-yl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[(10R,12S,17S,18R)-10-[[1-(4-fluorophenyl)triazol-4-yl]methoxy]-7,13-dioxo-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaen-17-yl]acetamide
PubChem CID146117458
Molecular FormulaC40H43F4N7O5
Molecular Weight777.82 g/mol
Exact Mass777.33
IUPAC NameN,N-diethyl-2-[(10R,12S,17S,18R)-10-[[1-(4-fluorophenyl)triazol-4-yl]methoxy]-7,13-dioxo-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaen-17-yl]acetamide
SMILESCCN(CC)C(=O)C[C@@H]1CCN2C[C@@H]1CCOc1cc(C(F)(F)F)cc(n1)-c1cccc(c1)C(=O)N1C[C@H](OCc3cn(-c4ccc(F)cc4)nn3)C[C@H]1C2=O
InChIInChI=1S/C40H43F4N7O5/c1-3-48(4-2)37(52)17-25-12-14-49-21-28(25)13-15-55-36-19-29(40(42,43)44)18-34(45-36)26-6-5-7-27(16-26)38(53)50-23-33(20-35(50)39(49)54)56-24-31-22-51(47-46-31)32-10-8-30(41)9-11-32/h5-11,16,18-19,22,25,28,33,35H,3-4,12-15,17,20-21,23-24H2,1-2H3/t25-,28-,33+,35-/m0/s1
InChIKeyPAUXBYFLEYSDLJ-CUDNYZGFSA-N
XLogP5.79
TPSA122.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.82
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze N,N-diethyl-2-[(10R,12S,17S,18R)-10-[[1-(4-fluorophenyl)triazol-4-yl]methoxy]-7,13-dioxo-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaen-17-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[(10R,12S,17S,18R)-10-[[1-(4-fluorophenyl)triazol-4-yl]methoxy]-7,13-dioxo-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaen-17-yl]acetamide?
The IUPAC name of N,N-diethyl-2-[(10R,12S,17S,18R)-10-[[1-(4-fluorophenyl)triazol-4-yl]methoxy]-7,13-dioxo-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaen-17-yl]acetamide (CID 146117458) is N,N-diethyl-2-[(10R,12S,17S,18R)-10-[[1-(4-fluorophenyl)triazol-4-yl]methoxy]-7,13-dioxo-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaen-17-yl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[(10R,12S,17S,18R)-10-[[1-(4-fluorophenyl)triazol-4-yl]methoxy]-7,13-dioxo-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaen-17-yl]acetamide?
The canonical SMILES for N,N-diethyl-2-[(10R,12S,17S,18R)-10-[[1-(4-fluorophenyl)triazol-4-yl]methoxy]-7,13-dioxo-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaen-17-yl]acetamide is CCN(CC)C(=O)C[C@@H]1CCN2C[C@@H]1CCOc1cc(C(F)(F)F)cc(n1)-c1cccc(c1)C(=O)N1C[C@H](OCc3cn(-c4ccc(F)cc4)nn3)C[C@H]1C2=O.
What is the InChIKey of N,N-diethyl-2-[(10R,12S,17S,18R)-10-[[1-(4-fluorophenyl)triazol-4-yl]methoxy]-7,13-dioxo-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaen-17-yl]acetamide?
The InChIKey is PAUXBYFLEYSDLJ-CUDNYZGFSA-N. The full InChI is InChI=1S/C40H43F4N7O5/c1-3-48(4-2)37(52)17-25-12-14-49-21-28(25)13-15-55-36-19-29(40(42,43)44)18-34(45-36)26-6-5-7-27(16-26)38(53)50-23-33(20-35(50)39(49)54)56-24-31-22-51(47-46-31)32-10-8-30(41)9-11-32/h5-11,16,18-19,22,25,28,33,35H,3-4,12-15,17,20-21,23-24H2,1-2H3/t25-,28-,33+,35-/m0/s1.
What are the key properties of N,N-diethyl-2-[(10R,12S,17S,18R)-10-[[1-(4-fluorophenyl)triazol-4-yl]methoxy]-7,13-dioxo-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaen-17-yl]acetamide?
N,N-diethyl-2-[(10R,12S,17S,18R)-10-[[1-(4-fluorophenyl)triazol-4-yl]methoxy]-7,13-dioxo-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaen-17-yl]acetamide has a molecular weight of 777.82 g/mol, XLogP of 5.79, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[(10R,12S,17S,18R)-10-[[1-(4-fluorophenyl)triazol-4-yl]methoxy]-7,13-dioxo-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaen-17-yl]acetamide is sourced from PubChem (CID 146117458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).