methyl 4-[4-[4-[[2-[3-(1,1-difluoroethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate

C28H29F2N3O4S — CID 142982963

IUPACmethyl 4-[4-[4-[[2-[3-(1,1-difluoroethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCC(c2nc(C(=O)Nc3ccccc3-c3cccc(C(C)(F)F)c3)cs2)CC1
InChIInChI=1S/C28H29F2N3O4S/c1-28(29,30)20-7-5-6-19(16-20)21-8-3-4-9-22(21)31-26(36)23-17-38-27(32-23)18-12-14-33(15-13-18)24(34)10-11-25(35)37-2/h3-9,16-18H,10-15H2,1-2H3,(H,31,36)
InChIKeyIAPDGVMUPKHLQQ-UHFFFAOYSA-N
MW541.62 g/mol
LogP5.83
Rot. Bonds8

About methyl 4-[4-[4-[[2-[3-(1,1-difluoroethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate

methyl 4-[4-[4-[[2-[3-(1,1-difluoroethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate (PubChem CID 142982963) has the molecular formula C28H29F2N3O4S and a molecular weight of 541.62 g/mol. Its IUPAC name is methyl 4-[4-[4-[[2-[3-(1,1-difluoroethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-[4-[[2-[3-(1,1-difluoroethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate
PubChem CID142982963
Molecular FormulaC28H29F2N3O4S
Molecular Weight541.62 g/mol
Exact Mass541.18
IUPAC Namemethyl 4-[4-[4-[[2-[3-(1,1-difluoroethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCC(c2nc(C(=O)Nc3ccccc3-c3cccc(C(C)(F)F)c3)cs2)CC1
InChIInChI=1S/C28H29F2N3O4S/c1-28(29,30)20-7-5-6-19(16-20)21-8-3-4-9-22(21)31-26(36)23-17-38-27(32-23)18-12-14-33(15-13-18)24(34)10-11-25(35)37-2/h3-9,16-18H,10-15H2,1-2H3,(H,31,36)
InChIKeyIAPDGVMUPKHLQQ-UHFFFAOYSA-N
XLogP5.83
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.62
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-[1-[3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 142982584
N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 142983250
ethyl 4-sulfanylidene-4-[4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]butanoate
CID 59208834
ethyl 2-[[4-[4-[[2-[3-(1,1-difluoroethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]propanoate
CID 142982709
N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-[1-(3-methylsulfanylpropyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 142983158
N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-[1-(3-phenylpropyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 142982576
butyl 4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 59209500
2-[1-(butylcarbamoyl)piperidin-4-yl]-N-[2-[3-(trifluoromethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide
CID 70908059
ethyl 2-[[4-[4-[(2-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]acetate
CID 59210159
methyl 4-[4-[4-[[2-(4-methylcyclohexyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate
CID 142983097
2-(1-hexanoylpiperidin-4-yl)-N-(2-phenylphenyl)-1,3-thiazole-4-carboxamide
CID 71025983
2-[1-[4-(methylamino)-4-oxobutanoyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide
CID 59208769

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[4-[[2-[3-(1,1-difluoroethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[4-[4-[[2-[3-(1,1-difluoroethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate (CID 142982963) is methyl 4-[4-[4-[[2-[3-(1,1-difluoroethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-[4-[[2-[3-(1,1-difluoroethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-[4-[[2-[3-(1,1-difluoroethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCC(c2nc(C(=O)Nc3ccccc3-c3cccc(C(C)(F)F)c3)cs2)CC1.
What is the InChIKey of methyl 4-[4-[4-[[2-[3-(1,1-difluoroethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate?
The InChIKey is IAPDGVMUPKHLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N3O4S/c1-28(29,30)20-7-5-6-19(16-20)21-8-3-4-9-22(21)31-26(36)23-17-38-27(32-23)18-12-14-33(15-13-18)24(34)10-11-25(35)37-2/h3-9,16-18H,10-15H2,1-2H3,(H,31,36).
What are the key properties of methyl 4-[4-[4-[[2-[3-(1,1-difluoroethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate?
methyl 4-[4-[4-[[2-[3-(1,1-difluoroethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate has a molecular weight of 541.62 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[4-[[2-[3-(1,1-difluoroethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 142982963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).