methyl 2-[[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate

C27H26F3N3O4S — CID 70908026

IUPACmethyl 2-[[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)c1csc(C2CCN(C(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C27H26F3N3O4S/c1-16(26(36)37-2)31-23(34)22-15-38-24(32-22)18-11-13-33(14-12-18)25(35)21-6-4-3-5-20(21)17-7-9-19(10-8-17)27(28,29)30/h3-10,15-16,18H,11-14H2,1-2H3,(H,31,34)
InChIKeyWPLFINZYEQHHKK-UHFFFAOYSA-N
MW545.58 g/mol
LogP5.14
Rot. Bonds6

About methyl 2-[[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate

methyl 2-[[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate (PubChem CID 70908026) has the molecular formula C27H26F3N3O4S and a molecular weight of 545.58 g/mol. Its IUPAC name is methyl 2-[[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate
PubChem CID70908026
Molecular FormulaC27H26F3N3O4S
Molecular Weight545.58 g/mol
Exact Mass545.16
IUPAC Namemethyl 2-[[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)c1csc(C2CCN(C(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C27H26F3N3O4S/c1-16(26(36)37-2)31-23(34)22-15-38-24(32-22)18-11-13-33(14-12-18)25(35)21-6-4-3-5-20(21)17-7-9-19(10-8-17)27(28,29)30/h3-10,15-16,18H,11-14H2,1-2H3,(H,31,34)
InChIKeyWPLFINZYEQHHKK-UHFFFAOYSA-N
XLogP5.14
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.58
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate with MolForge

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Related Compounds

N-(1-hydroxy-1-phenylpropan-2-yl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59208535
N-methyl-N-propan-2-yl-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59208917
N-benzyl-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59208888
2-cyclohexa-1,4-dien-1-yl-2-[[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]acetic acid
CID 72531357
[4-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 59208771
N-(4-hydroxy-2,3-dimethylphenyl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59208960
[4-[4-[4-(1-phenylethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 59208811
N-(2-pyrrolidin-1-ylethyl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209026
N-(4-hydroxyphenyl)-N-methyl-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59210258
N-(1-methyl-4-methylsulfanylpyrazol-3-yl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59208524
N,N-bis(prop-2-enyl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209498
2-naphthalen-1-yl-1-[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazol-4-yl]ethanone
CID 59209364

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate?
The IUPAC name of methyl 2-[[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate (CID 70908026) is methyl 2-[[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 2-[[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate?
The canonical SMILES for methyl 2-[[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate is COC(=O)C(C)NC(=O)c1csc(C2CCN(C(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)CC2)n1.
What is the InChIKey of methyl 2-[[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate?
The InChIKey is WPLFINZYEQHHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O4S/c1-16(26(36)37-2)31-23(34)22-15-38-24(32-22)18-11-13-33(14-12-18)25(35)21-6-4-3-5-20(21)17-7-9-19(10-8-17)27(28,29)30/h3-10,15-16,18H,11-14H2,1-2H3,(H,31,34).
What are the key properties of methyl 2-[[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate?
methyl 2-[[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate has a molecular weight of 545.58 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate is sourced from PubChem (CID 70908026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).