butyl 4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

C27H28F3N3O3S — CID 59209500

IUPACbutyl 4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(c2nc(C(=O)Nc3ccccc3-c3cccc(C(F)(F)F)c3)cs2)CC1
InChIInChI=1S/C27H28F3N3O3S/c1-2-3-15-36-26(35)33-13-11-18(12-14-33)25-32-23(17-37-25)24(34)31-22-10-5-4-9-21(22)19-7-6-8-20(16-19)27(28,29)30/h4-10,16-18H,2-3,11-15H2,1H3,(H,31,34)
InChIKeyIYQAIOBOBKRQTL-UHFFFAOYSA-N
MW531.60 g/mol
LogP7.20
Rot. Bonds7

About butyl 4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

butyl 4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 59209500) has the molecular formula C27H28F3N3O3S and a molecular weight of 531.60 g/mol. Its IUPAC name is butyl 4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID59209500
Molecular FormulaC27H28F3N3O3S
Molecular Weight531.60 g/mol
Exact Mass531.18
IUPAC Namebutyl 4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(c2nc(C(=O)Nc3ccccc3-c3cccc(C(F)(F)F)c3)cs2)CC1
InChIInChI=1S/C27H28F3N3O3S/c1-2-3-15-36-26(35)33-13-11-18(12-14-33)25-32-23(17-37-25)24(34)31-22-10-5-4-9-21(22)19-7-6-8-20(16-19)27(28,29)30/h4-10,16-18H,2-3,11-15H2,1H3,(H,31,34)
InChIKeyIYQAIOBOBKRQTL-UHFFFAOYSA-N
XLogP7.20
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.60
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[1-(butylcarbamoyl)piperidin-4-yl]-N-[2-[3-(trifluoromethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide
CID 70908059
2-[1-(2-hydroxyhexanoyl)piperidin-4-yl]-N-[2-[3-(trifluoromethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide
CID 59209391
butyl 4-[4-[[2-(4-ethylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 59209675
ethyl 4-sulfanylidene-4-[4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]butanoate
CID 59208834
2-[1-(5-hydroxypentyl)piperidin-4-yl]-N-[2-[3-(trifluoromethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide
CID 59210108
ethyl 2-[[4-[4-[[2-[3-(1,1-difluoroethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]propanoate
CID 142982709
methyl 4-[4-[4-[[2-[3-(1,1-difluoroethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate
CID 142982963
2-(1-hexanoylpiperidin-4-yl)-N-(2-phenylphenyl)-1,3-thiazole-4-carboxamide
CID 71025983
methyl 2-[[4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]cyclohexanecarbothioyl]amino]acetate
CID 59208831
2-[1-[(Z)-3-pyridin-4-ylprop-2-enyl]piperidin-4-yl]-N-[2-[3-(trifluoromethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide
CID 59208792
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

Frequently Asked Questions

What is the IUPAC name of butyl 4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of butyl 4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 59209500) is butyl 4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for butyl 4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for butyl 4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is CCCCOC(=O)N1CCC(c2nc(C(=O)Nc3ccccc3-c3cccc(C(F)(F)F)c3)cs2)CC1.
What is the InChIKey of butyl 4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is IYQAIOBOBKRQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O3S/c1-2-3-15-36-26(35)33-13-11-18(12-14-33)25-32-23(17-37-25)24(34)31-22-10-5-4-9-21(22)19-7-6-8-20(16-19)27(28,29)30/h4-10,16-18H,2-3,11-15H2,1H3,(H,31,34).
What are the key properties of butyl 4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
butyl 4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 531.60 g/mol, XLogP of 7.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59209500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).