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

C49H48Cl2F6N10O3S2 — CID 174678790

IUPAC2,4-bis[4-[4-[5-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-3-one
SMILESCc1cc(C(F)(F)F)nn1CC(C(=O)C(Cn1nc(C(F)(F)F)cc1C)N1CCC(c2nc(C3=NOC(c4ccccc4Cl)C3)cs2)CC1)N1CCC(c2nc(C3=NOC(c4ccccc4Cl)C3)cs2)CC1
InChIInChI=1S/C49H48Cl2F6N10O3S2/c1-27-19-43(48(52,53)54)60-66(27)23-39(64-15-11-29(12-16-64)46-58-37(25-71-46)35-21-41(69-62-35)31-7-3-5-9-33(31)50)45(68)40(24-67-28(2)20-44(61-67)49(55,56)57)65-17-13-30(14-18-65)47-59-38(26-72-47)36-22-42(70-63-36)32-8-4-6-10-34(32)51/h3-10,19-20,25-26,29-30,39-42H,11-18,21-24H2,1-2H3
InChIKeyZTQPQDBGIVFVFN-UHFFFAOYSA-N
MW1074.02 g/mol
LogP11.45
Rot. Bonds14

About 2,4-bis[4-[4-[5-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-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-[5-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-3-one (PubChem CID 174678790) has the molecular formula C49H48Cl2F6N10O3S2 and a molecular weight of 1074.02 g/mol. Its IUPAC name is 2,4-bis[4-[4-[5-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-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-[5-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-3-one
PubChem CID174678790
Molecular FormulaC49H48Cl2F6N10O3S2
Molecular Weight1074.02 g/mol
Exact Mass1072.26
IUPAC Name2,4-bis[4-[4-[5-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-3-one
SMILESCc1cc(C(F)(F)F)nn1CC(C(=O)C(Cn1nc(C(F)(F)F)cc1C)N1CCC(c2nc(C3=NOC(c4ccccc4Cl)C3)cs2)CC1)N1CCC(c2nc(C3=NOC(c4ccccc4Cl)C3)cs2)CC1
InChIInChI=1S/C49H48Cl2F6N10O3S2/c1-27-19-43(48(52,53)54)60-66(27)23-39(64-15-11-29(12-16-64)46-58-37(25-71-46)35-21-41(69-62-35)31-7-3-5-9-33(31)50)45(68)40(24-67-28(2)20-44(61-67)49(55,56)57)65-17-13-30(14-18-65)47-59-38(26-72-47)36-22-42(70-63-36)32-8-4-6-10-34(32)51/h3-10,19-20,25-26,29-30,39-42H,11-18,21-24H2,1-2H3
InChIKeyZTQPQDBGIVFVFN-UHFFFAOYSA-N
XLogP11.45
TPSA128.15 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001074.02
LogP ≤ 511.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[4-[4-[5-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-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-[5-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-3-one (CID 174678790) is 2,4-bis[4-[4-[5-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-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-[5-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-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-[5-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-3-one is Cc1cc(C(F)(F)F)nn1CC(C(=O)C(Cn1nc(C(F)(F)F)cc1C)N1CCC(c2nc(C3=NOC(c4ccccc4Cl)C3)cs2)CC1)N1CCC(c2nc(C3=NOC(c4ccccc4Cl)C3)cs2)CC1.
What is the InChIKey of 2,4-bis[4-[4-[5-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-3-one?
The InChIKey is ZTQPQDBGIVFVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H48Cl2F6N10O3S2/c1-27-19-43(48(52,53)54)60-66(27)23-39(64-15-11-29(12-16-64)46-58-37(25-71-46)35-21-41(69-62-35)31-7-3-5-9-33(31)50)45(68)40(24-67-28(2)20-44(61-67)49(55,56)57)65-17-13-30(14-18-65)47-59-38(26-72-47)36-22-42(70-63-36)32-8-4-6-10-34(32)51/h3-10,19-20,25-26,29-30,39-42H,11-18,21-24H2,1-2H3.
What are the key properties of 2,4-bis[4-[4-[5-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-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-[5-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-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 1074.02 g/mol, XLogP of 11.45, 14 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-[5-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-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 174678790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).