1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2,4-bis[4-[4-(naphthalen-1-ylsulfinylmethyl)-1,3-thiazol-2-yl]piperidin-1-yl]pentan-3-one

C53H52F6N8O3S4 — CID 174729146

IUPAC1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2,4-bis[4-[4-(naphthalen-1-ylsulfinylmethyl)-1,3-thiazol-2-yl]piperidin-1-yl]pentan-3-one
SMILESCc1cc(C(F)(F)F)nn1CC(C(=O)C(Cn1nc(C(F)(F)F)cc1C)N1CCC(c2nc(CS(=O)c3cccc4ccccc34)cs2)CC1)N1CCC(c2nc(CS(=O)c3cccc4ccccc34)cs2)CC1
InChIInChI=1S/C53H52F6N8O3S4/c1-33-25-47(52(54,55)56)62-66(33)27-43(64-21-17-37(18-22-64)50-60-39(29-71-50)31-73(69)45-15-7-11-35-9-3-5-13-41(35)45)49(68)44(28-67-34(2)26-48(63-67)53(57,58)59)65-23-19-38(20-24-65)51-61-40(30-72-51)32-74(70)46-16-8-12-36-10-4-6-14-42(36)46/h3-16,25-26,29-30,37-38,43-44H,17-24,27-28,31-32H2,1-2H3
InChIKeyFANYFPDJSZUTBG-UHFFFAOYSA-N
MW1091.31 g/mol
LogP11.33
Rot. Bonds16

About 1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2,4-bis[4-[4-(naphthalen-1-ylsulfinylmethyl)-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-(naphthalen-1-ylsulfinylmethyl)-1,3-thiazol-2-yl]piperidin-1-yl]pentan-3-one (PubChem CID 174729146) has the molecular formula C53H52F6N8O3S4 and a molecular weight of 1091.31 g/mol. Its IUPAC name is 1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2,4-bis[4-[4-(naphthalen-1-ylsulfinylmethyl)-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-(naphthalen-1-ylsulfinylmethyl)-1,3-thiazol-2-yl]piperidin-1-yl]pentan-3-one
PubChem CID174729146
Molecular FormulaC53H52F6N8O3S4
Molecular Weight1091.31 g/mol
Exact Mass1090.29
IUPAC Name1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2,4-bis[4-[4-(naphthalen-1-ylsulfinylmethyl)-1,3-thiazol-2-yl]piperidin-1-yl]pentan-3-one
SMILESCc1cc(C(F)(F)F)nn1CC(C(=O)C(Cn1nc(C(F)(F)F)cc1C)N1CCC(c2nc(CS(=O)c3cccc4ccccc34)cs2)CC1)N1CCC(c2nc(CS(=O)c3cccc4ccccc34)cs2)CC1
InChIInChI=1S/C53H52F6N8O3S4/c1-33-25-47(52(54,55)56)62-66(33)27-43(64-21-17-37(18-22-64)50-60-39(29-71-50)31-73(69)45-15-7-11-35-9-3-5-13-41(35)45)49(68)44(28-67-34(2)26-48(63-67)53(57,58)59)65-23-19-38(20-24-65)51-61-40(30-72-51)32-74(70)46-16-8-12-36-10-4-6-14-42(36)46/h3-16,25-26,29-30,37-38,43-44H,17-24,27-28,31-32H2,1-2H3
InChIKeyFANYFPDJSZUTBG-UHFFFAOYSA-N
XLogP11.33
TPSA119.11 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001091.31
LogP ≤ 511.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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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-(naphthalen-1-ylsulfinylmethyl)-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-(naphthalen-1-ylsulfinylmethyl)-1,3-thiazol-2-yl]piperidin-1-yl]pentan-3-one (CID 174729146) is 1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2,4-bis[4-[4-(naphthalen-1-ylsulfinylmethyl)-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-(naphthalen-1-ylsulfinylmethyl)-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-(naphthalen-1-ylsulfinylmethyl)-1,3-thiazol-2-yl]piperidin-1-yl]pentan-3-one is Cc1cc(C(F)(F)F)nn1CC(C(=O)C(Cn1nc(C(F)(F)F)cc1C)N1CCC(c2nc(CS(=O)c3cccc4ccccc34)cs2)CC1)N1CCC(c2nc(CS(=O)c3cccc4ccccc34)cs2)CC1.
What is the InChIKey of 1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2,4-bis[4-[4-(naphthalen-1-ylsulfinylmethyl)-1,3-thiazol-2-yl]piperidin-1-yl]pentan-3-one?
The InChIKey is FANYFPDJSZUTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H52F6N8O3S4/c1-33-25-47(52(54,55)56)62-66(33)27-43(64-21-17-37(18-22-64)50-60-39(29-71-50)31-73(69)45-15-7-11-35-9-3-5-13-41(35)45)49(68)44(28-67-34(2)26-48(63-67)53(57,58)59)65-23-19-38(20-24-65)51-61-40(30-72-51)32-74(70)46-16-8-12-36-10-4-6-14-42(36)46/h3-16,25-26,29-30,37-38,43-44H,17-24,27-28,31-32H2,1-2H3.
What are the key properties of 1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2,4-bis[4-[4-(naphthalen-1-ylsulfinylmethyl)-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-(naphthalen-1-ylsulfinylmethyl)-1,3-thiazol-2-yl]piperidin-1-yl]pentan-3-one has a molecular weight of 1091.31 g/mol, XLogP of 11.33, 16 rotatable bonds, 0 hydrogen bond donors, and 13 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-(naphthalen-1-ylsulfinylmethyl)-1,3-thiazol-2-yl]piperidin-1-yl]pentan-3-one is sourced from PubChem (CID 174729146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).