1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2,4-bis[4-[4-[(5R)-5-(2,4,6-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]pentan-3-one

C55H62F6N10O9S2 — CID 174743587

IUPAC1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2,4-bis[4-[4-[(5R)-5-(2,4,6-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]pentan-3-one
SMILESCOc1cc(OC)c([C@H]2CC(c3csc(C4CCN(C(Cn5nc(C(F)(F)F)cc5C)C(=O)C(Cn5nc(C(F)(F)F)cc5C)N5CCC(c6nc(C7=NO[C@@H](c8c(OC)cc(OC)cc8OC)C7)cs6)CC5)CC4)n3)=NO2)c(OC)c1
InChIInChI=1S/C55H62F6N10O9S2/c1-29-17-47(54(56,57)58)64-70(29)25-39(68-13-9-31(10-14-68)52-62-37(27-81-52)35-23-45(79-66-35)49-41(75-5)19-33(73-3)20-42(49)76-6)51(72)40(26-71-30(2)18-48(65-71)55(59,60)61)69-15-11-32(12-16-69)53-63-38(28-82-53)36-24-46(80-67-36)50-43(77-7)21-34(74-4)22-44(50)78-8/h17-22,27-28,31-32,39-40,45-46H,9-16,23-26H2,1-8H3/t39?,40?,45-,46-/m1/s1
InChIKeyRUNYTLVMFFKRNR-OUWJEIDNSA-N
MW1185.28 g/mol
LogP10.20
Rot. Bonds20

About 1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2,4-bis[4-[4-[(5R)-5-(2,4,6-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]pentan-3-one

1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2,4-bis[4-[4-[(5R)-5-(2,4,6-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]pentan-3-one (PubChem CID 174743587) has the molecular formula C55H62F6N10O9S2 and a molecular weight of 1185.28 g/mol. Its IUPAC name is 1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2,4-bis[4-[4-[(5R)-5-(2,4,6-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]pentan-3-one.

Molecular Properties

Compound Name1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2,4-bis[4-[4-[(5R)-5-(2,4,6-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]pentan-3-one
PubChem CID174743587
Molecular FormulaC55H62F6N10O9S2
Molecular Weight1185.28 g/mol
Exact Mass1184.40
IUPAC Name1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2,4-bis[4-[4-[(5R)-5-(2,4,6-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]pentan-3-one
SMILESCOc1cc(OC)c([C@H]2CC(c3csc(C4CCN(C(Cn5nc(C(F)(F)F)cc5C)C(=O)C(Cn5nc(C(F)(F)F)cc5C)N5CCC(c6nc(C7=NO[C@@H](c8c(OC)cc(OC)cc8OC)C7)cs6)CC5)CC4)n3)=NO2)c(OC)c1
InChIInChI=1S/C55H62F6N10O9S2/c1-29-17-47(54(56,57)58)64-70(29)25-39(68-13-9-31(10-14-68)52-62-37(27-81-52)35-23-45(79-66-35)49-41(75-5)19-33(73-3)20-42(49)76-6)51(72)40(26-71-30(2)18-48(65-71)55(59,60)61)69-15-11-32(12-16-69)53-63-38(28-82-53)36-24-46(80-67-36)50-43(77-7)21-34(74-4)22-44(50)78-8/h17-22,27-28,31-32,39-40,45-46H,9-16,23-26H2,1-8H3/t39?,40?,45-,46-/m1/s1
InChIKeyRUNYTLVMFFKRNR-OUWJEIDNSA-N
XLogP10.20
TPSA183.53 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds20
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001185.28
LogP ≤ 510.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Analyze 1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2,4-bis[4-[4-[(5R)-5-(2,4,6-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]pentan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2,4-bis[4-[4-[(5R)-5-(2,4,6-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]pentan-3-one?
The IUPAC name of 1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2,4-bis[4-[4-[(5R)-5-(2,4,6-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]pentan-3-one (CID 174743587) is 1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2,4-bis[4-[4-[(5R)-5-(2,4,6-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]pentan-3-one.
What is the SMILES notation for 1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2,4-bis[4-[4-[(5R)-5-(2,4,6-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]pentan-3-one?
The canonical SMILES for 1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2,4-bis[4-[4-[(5R)-5-(2,4,6-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]pentan-3-one is COc1cc(OC)c([C@H]2CC(c3csc(C4CCN(C(Cn5nc(C(F)(F)F)cc5C)C(=O)C(Cn5nc(C(F)(F)F)cc5C)N5CCC(c6nc(C7=NO[C@@H](c8c(OC)cc(OC)cc8OC)C7)cs6)CC5)CC4)n3)=NO2)c(OC)c1.
What is the InChIKey of 1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2,4-bis[4-[4-[(5R)-5-(2,4,6-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]pentan-3-one?
The InChIKey is RUNYTLVMFFKRNR-OUWJEIDNSA-N. The full InChI is InChI=1S/C55H62F6N10O9S2/c1-29-17-47(54(56,57)58)64-70(29)25-39(68-13-9-31(10-14-68)52-62-37(27-81-52)35-23-45(79-66-35)49-41(75-5)19-33(73-3)20-42(49)76-6)51(72)40(26-71-30(2)18-48(65-71)55(59,60)61)69-15-11-32(12-16-69)53-63-38(28-82-53)36-24-46(80-67-36)50-43(77-7)21-34(74-4)22-44(50)78-8/h17-22,27-28,31-32,39-40,45-46H,9-16,23-26H2,1-8H3/t39?,40?,45-,46-/m1/s1.
What are the key properties of 1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2,4-bis[4-[4-[(5R)-5-(2,4,6-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]pentan-3-one?
1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2,4-bis[4-[4-[(5R)-5-(2,4,6-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]pentan-3-one has a molecular weight of 1185.28 g/mol, XLogP of 10.20, 20 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2,4-bis[4-[4-[(5R)-5-(2,4,6-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]pentan-3-one is sourced from PubChem (CID 174743587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).