2,4-bis[4-[4-[C-methyl-N-(1-phenylethoxy)carbonimidoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-3-one

C51H58F6N10O3S2 — CID 174651195

IUPAC2,4-bis[4-[4-[C-methyl-N-(1-phenylethoxy)carbonimidoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-3-one
SMILESCC(=NOC(C)c1ccccc1)c1csc(C2CCN(C(Cn3nc(C(F)(F)F)cc3C)C(=O)C(Cn3nc(C(F)(F)F)cc3C)N3CCC(c4nc(C(C)=NOC(C)c5ccccc5)cs4)CC3)CC2)n1
InChIInChI=1S/C51H58F6N10O3S2/c1-31-25-45(50(52,53)54)60-66(31)27-43(64-21-17-39(18-22-64)48-58-41(29-71-48)33(3)62-69-35(5)37-13-9-7-10-14-37)47(68)44(28-67-32(2)26-46(61-67)51(55,56)57)65-23-19-40(20-24-65)49-59-42(30-72-49)34(4)63-70-36(6)38-15-11-8-12-16-38/h7-16,25-26,29-30,35-36,39-40,43-44H,17-24,27-28H2,1-6H3
InChIKeyFJVAEEXDZRAEAD-UHFFFAOYSA-N
MW1037.21 g/mol
LogP11.42
Rot. Bonds18

About 2,4-bis[4-[4-[C-methyl-N-(1-phenylethoxy)carbonimidoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-3-one

2,4-bis[4-[4-[C-methyl-N-(1-phenylethoxy)carbonimidoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-3-one (PubChem CID 174651195) has the molecular formula C51H58F6N10O3S2 and a molecular weight of 1037.21 g/mol. Its IUPAC name is 2,4-bis[4-[4-[C-methyl-N-(1-phenylethoxy)carbonimidoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-3-one.

Molecular Properties

Compound Name2,4-bis[4-[4-[C-methyl-N-(1-phenylethoxy)carbonimidoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-3-one
PubChem CID174651195
Molecular FormulaC51H58F6N10O3S2
Molecular Weight1037.21 g/mol
Exact Mass1036.40
IUPAC Name2,4-bis[4-[4-[C-methyl-N-(1-phenylethoxy)carbonimidoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-3-one
SMILESCC(=NOC(C)c1ccccc1)c1csc(C2CCN(C(Cn3nc(C(F)(F)F)cc3C)C(=O)C(Cn3nc(C(F)(F)F)cc3C)N3CCC(c4nc(C(C)=NOC(C)c5ccccc5)cs4)CC3)CC2)n1
InChIInChI=1S/C51H58F6N10O3S2/c1-31-25-45(50(52,53)54)60-66(31)27-43(64-21-17-39(18-22-64)48-58-41(29-71-48)33(3)62-69-35(5)37-13-9-7-10-14-37)47(68)44(28-67-32(2)26-46(61-67)51(55,56)57)65-23-19-40(20-24-65)49-59-42(30-72-49)34(4)63-70-36(6)38-15-11-8-12-16-38/h7-16,25-26,29-30,35-36,39-40,43-44H,17-24,27-28H2,1-6H3
InChIKeyFJVAEEXDZRAEAD-UHFFFAOYSA-N
XLogP11.42
TPSA128.15 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001037.21
LogP ≤ 511.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[4-[4-[C-methyl-N-(1-phenylethoxy)carbonimidoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-3-one?
The IUPAC name of 2,4-bis[4-[4-[C-methyl-N-(1-phenylethoxy)carbonimidoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-3-one (CID 174651195) is 2,4-bis[4-[4-[C-methyl-N-(1-phenylethoxy)carbonimidoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-3-one.
What is the SMILES notation for 2,4-bis[4-[4-[C-methyl-N-(1-phenylethoxy)carbonimidoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-3-one?
The canonical SMILES for 2,4-bis[4-[4-[C-methyl-N-(1-phenylethoxy)carbonimidoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-3-one is CC(=NOC(C)c1ccccc1)c1csc(C2CCN(C(Cn3nc(C(F)(F)F)cc3C)C(=O)C(Cn3nc(C(F)(F)F)cc3C)N3CCC(c4nc(C(C)=NOC(C)c5ccccc5)cs4)CC3)CC2)n1.
What is the InChIKey of 2,4-bis[4-[4-[C-methyl-N-(1-phenylethoxy)carbonimidoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-3-one?
The InChIKey is FJVAEEXDZRAEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H58F6N10O3S2/c1-31-25-45(50(52,53)54)60-66(31)27-43(64-21-17-39(18-22-64)48-58-41(29-71-48)33(3)62-69-35(5)37-13-9-7-10-14-37)47(68)44(28-67-32(2)26-46(61-67)51(55,56)57)65-23-19-40(20-24-65)49-59-42(30-72-49)34(4)63-70-36(6)38-15-11-8-12-16-38/h7-16,25-26,29-30,35-36,39-40,43-44H,17-24,27-28H2,1-6H3.
What are the key properties of 2,4-bis[4-[4-[C-methyl-N-(1-phenylethoxy)carbonimidoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-3-one?
2,4-bis[4-[4-[C-methyl-N-(1-phenylethoxy)carbonimidoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-3-one has a molecular weight of 1037.21 g/mol, XLogP of 11.42, 18 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[4-[4-[C-methyl-N-(1-phenylethoxy)carbonimidoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-3-one is sourced from PubChem (CID 174651195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).