(10R,12S,17S,18R)-10-[(1-benzyltriazol-4-yl)methoxy]-17-(2-oxo-2-piperidin-1-ylethyl)-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-hexaene-7,13-dione

C42H46F3N7O5 — CID 146117446

IUPAC(10R,12S,17S,18R)-10-[(1-benzyltriazol-4-yl)methoxy]-17-(2-oxo-2-piperidin-1-ylethyl)-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-hexaene-7,13-dione
SMILESO=C(C[C@@H]1CCN2C[C@@H]1CCOc1cc(C(F)(F)F)cc(n1)-c1cccc(c1)C(=O)N1C[C@H](OCc3cn(Cc4ccccc4)nn3)C[C@H]1C2=O)N1CCCCC1
InChIInChI=1S/C42H46F3N7O5/c43-42(44,45)33-20-36-30-10-7-11-31(18-30)40(54)52-26-35(57-27-34-25-51(48-47-34)23-28-8-3-1-4-9-28)22-37(52)41(55)50-16-12-29(19-39(53)49-14-5-2-6-15-49)32(24-50)13-17-56-38(21-33)46-36/h1,3-4,7-11,18,20-21,25,29,32,35,37H,2,5-6,12-17,19,22-24,26-27H2/t29-,32-,35+,37-/m0/s1
InChIKeyDGCXNKIYGZVVDN-WXCISTQWSA-N
MW785.87 g/mol
LogP5.86
Rot. Bonds7

About (10R,12S,17S,18R)-10-[(1-benzyltriazol-4-yl)methoxy]-17-(2-oxo-2-piperidin-1-ylethyl)-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-hexaene-7,13-dione

(10R,12S,17S,18R)-10-[(1-benzyltriazol-4-yl)methoxy]-17-(2-oxo-2-piperidin-1-ylethyl)-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-hexaene-7,13-dione (PubChem CID 146117446) has the molecular formula C42H46F3N7O5 and a molecular weight of 785.87 g/mol. Its IUPAC name is (10R,12S,17S,18R)-10-[(1-benzyltriazol-4-yl)methoxy]-17-(2-oxo-2-piperidin-1-ylethyl)-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-hexaene-7,13-dione.

Molecular Properties

Compound Name(10R,12S,17S,18R)-10-[(1-benzyltriazol-4-yl)methoxy]-17-(2-oxo-2-piperidin-1-ylethyl)-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-hexaene-7,13-dione
PubChem CID146117446
Molecular FormulaC42H46F3N7O5
Molecular Weight785.87 g/mol
Exact Mass785.35
IUPAC Name(10R,12S,17S,18R)-10-[(1-benzyltriazol-4-yl)methoxy]-17-(2-oxo-2-piperidin-1-ylethyl)-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-hexaene-7,13-dione
SMILESO=C(C[C@@H]1CCN2C[C@@H]1CCOc1cc(C(F)(F)F)cc(n1)-c1cccc(c1)C(=O)N1C[C@H](OCc3cn(Cc4ccccc4)nn3)C[C@H]1C2=O)N1CCCCC1
InChIInChI=1S/C42H46F3N7O5/c43-42(44,45)33-20-36-30-10-7-11-31(18-30)40(54)52-26-35(57-27-34-25-51(48-47-34)23-28-8-3-1-4-9-28)22-37(52)41(55)50-16-12-29(19-39(53)49-14-5-2-6-15-49)32(24-50)13-17-56-38(21-33)46-36/h1,3-4,7-11,18,20-21,25,29,32,35,37H,2,5-6,12-17,19,22-24,26-27H2/t29-,32-,35+,37-/m0/s1
InChIKeyDGCXNKIYGZVVDN-WXCISTQWSA-N
XLogP5.86
TPSA122.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.87
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (10R,12S,17S,18R)-10-[(1-benzyltriazol-4-yl)methoxy]-17-(2-oxo-2-piperidin-1-ylethyl)-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-hexaene-7,13-dione with MolForge

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Related Compounds

2-[(10R,12S,17S,18R)-10-[(1-benzyltriazol-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]-N-propan-2-ylacetamide
CID 146117441
(10R,12S,17S,18R)-17-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-10-[[1-(2-piperidin-1-ylethyl)triazol-4-yl]methoxy]-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-hexaene-7,13-dione
CID 146117478
2-[(10R,12S,17S,18R)-7,13-dioxo-10-[[1-(2-piperidin-1-ylethyl)triazol-4-yl]methoxy]-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]-N-methyl-N-propylacetamide
CID 146117479
N-[(3R)-1-[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]acetyl]pyrrolidin-3-yl]acetamide
CID 146117466
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
(4S,9R,22R,23S)-7-benzyl-23-(2-oxo-2-pyrrolidin-1-ylethyl)-19-oxa-1,7,12,27-tetrazatetracyclo[20.3.1.114,18.04,9]heptacosa-14(27),15,17-triene-2,13-dione
CID 146117394
N-benzyl-2-[(1R,13R,18S)-13-[(1-benzyltriazol-4-yl)methyl]-11,14-dioxo-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadeca-5(10),6,8-trien-18-yl]acetamide
CID 146117312
(5R,7S)-5-[(1-benzyltriazol-4-yl)methoxy]-2,2-dioxo-1'-(3-phenylpropyl)-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one
CID 146117242
(3S,5R,17S)-5-[[1-(4-hydroxyphenyl)triazol-4-yl]methoxy]-19-(oxan-4-yl)-11-(trifluoromethyl)-15-oxa-1,7,19-triazatetracyclo[15.4.0.03,7.09,14]henicosa-9(14),10,12-triene-2,8-dione
CID 146117058
azepan-1-yl-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone
CID 42189413
2-[4-(1-benzyltriazole-4-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 39487776
2-[4-[3-[(1-phenylmethoxycarbonylpiperidine-3-carbonyl)amino]phenyl]triazol-1-yl]acetic acid
CID 127043478

Frequently Asked Questions

What is the IUPAC name of (10R,12S,17S,18R)-10-[(1-benzyltriazol-4-yl)methoxy]-17-(2-oxo-2-piperidin-1-ylethyl)-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-hexaene-7,13-dione?
The IUPAC name of (10R,12S,17S,18R)-10-[(1-benzyltriazol-4-yl)methoxy]-17-(2-oxo-2-piperidin-1-ylethyl)-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-hexaene-7,13-dione (CID 146117446) is (10R,12S,17S,18R)-10-[(1-benzyltriazol-4-yl)methoxy]-17-(2-oxo-2-piperidin-1-ylethyl)-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-hexaene-7,13-dione.
What is the SMILES notation for (10R,12S,17S,18R)-10-[(1-benzyltriazol-4-yl)methoxy]-17-(2-oxo-2-piperidin-1-ylethyl)-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-hexaene-7,13-dione?
The canonical SMILES for (10R,12S,17S,18R)-10-[(1-benzyltriazol-4-yl)methoxy]-17-(2-oxo-2-piperidin-1-ylethyl)-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-hexaene-7,13-dione is O=C(C[C@@H]1CCN2C[C@@H]1CCOc1cc(C(F)(F)F)cc(n1)-c1cccc(c1)C(=O)N1C[C@H](OCc3cn(Cc4ccccc4)nn3)C[C@H]1C2=O)N1CCCCC1.
What is the InChIKey of (10R,12S,17S,18R)-10-[(1-benzyltriazol-4-yl)methoxy]-17-(2-oxo-2-piperidin-1-ylethyl)-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-hexaene-7,13-dione?
The InChIKey is DGCXNKIYGZVVDN-WXCISTQWSA-N. The full InChI is InChI=1S/C42H46F3N7O5/c43-42(44,45)33-20-36-30-10-7-11-31(18-30)40(54)52-26-35(57-27-34-25-51(48-47-34)23-28-8-3-1-4-9-28)22-37(52)41(55)50-16-12-29(19-39(53)49-14-5-2-6-15-49)32(24-50)13-17-56-38(21-33)46-36/h1,3-4,7-11,18,20-21,25,29,32,35,37H,2,5-6,12-17,19,22-24,26-27H2/t29-,32-,35+,37-/m0/s1.
What are the key properties of (10R,12S,17S,18R)-10-[(1-benzyltriazol-4-yl)methoxy]-17-(2-oxo-2-piperidin-1-ylethyl)-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-hexaene-7,13-dione?
(10R,12S,17S,18R)-10-[(1-benzyltriazol-4-yl)methoxy]-17-(2-oxo-2-piperidin-1-ylethyl)-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-hexaene-7,13-dione has a molecular weight of 785.87 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,12S,17S,18R)-10-[(1-benzyltriazol-4-yl)methoxy]-17-(2-oxo-2-piperidin-1-ylethyl)-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-hexaene-7,13-dione is sourced from PubChem (CID 146117446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).