ethyl 4-[2-[[(4-tert-butylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate

C31H37F3N4O3S — CID 4170443

IUPACethyl 4-[2-[[(4-tert-butylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2csc(CN(Cc3ccc(C(C)(C)C)cc3)Cc3cccc(C(F)(F)F)c3)n2)CC1
InChIInChI=1S/C31H37F3N4O3S/c1-5-41-29(40)38-15-13-37(14-16-38)28(39)26-21-42-27(35-26)20-36(18-22-9-11-24(12-10-22)30(2,3)4)19-23-7-6-8-25(17-23)31(32,33)34/h6-12,17,21H,5,13-16,18-20H2,1-4H3
InChIKeyUYXVCSDAWRUXBY-UHFFFAOYSA-N
MW602.72 g/mol
LogP6.58
Rot. Bonds8

About ethyl 4-[2-[[(4-tert-butylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate

ethyl 4-[2-[[(4-tert-butylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate (PubChem CID 4170443) has the molecular formula C31H37F3N4O3S and a molecular weight of 602.72 g/mol. Its IUPAC name is ethyl 4-[2-[[(4-tert-butylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[[(4-tert-butylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
PubChem CID4170443
Molecular FormulaC31H37F3N4O3S
Molecular Weight602.72 g/mol
Exact Mass602.25
IUPAC Nameethyl 4-[2-[[(4-tert-butylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2csc(CN(Cc3ccc(C(C)(C)C)cc3)Cc3cccc(C(F)(F)F)c3)n2)CC1
InChIInChI=1S/C31H37F3N4O3S/c1-5-41-29(40)38-15-13-37(14-16-38)28(39)26-21-42-27(35-26)20-36(18-22-9-11-24(12-10-22)30(2,3)4)19-23-7-6-8-25(17-23)31(32,33)34/h6-12,17,21H,5,13-16,18-20H2,1-4H3
InChIKeyUYXVCSDAWRUXBY-UHFFFAOYSA-N
XLogP6.58
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.72
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(2-ethoxyphenyl)piperazin-1-yl]-[2-[[(4-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]methanone
CID 4608212
1-[4-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
CID 1032148
2-[[(3-chlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-ethoxy-1,3-thiazole-4-carboxamide
CID 4142143
[4-(2-chlorophenyl)piperazin-1-yl]-[2-[[(2,4-dimethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]methanone
CID 42665353
N-butan-2-yl-2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 3336535
N-(2-methoxyethyl)-2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 42779208
(4-ethylpiperazin-1-yl)-[2-[[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone
CID 1032422
N-benzyl-2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 3440704
N-(3,4-dimethylphenyl)-2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 3473159
N-[2-(dimethylamino)ethyl]-2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 3324168
2-[[(2,4-dimethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 42777949
N-(1,3-benzodioxol-5-ylmethyl)-2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 42779209

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[(4-tert-butylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[[(4-tert-butylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate (CID 4170443) is ethyl 4-[2-[[(4-tert-butylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[[(4-tert-butylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[[(4-tert-butylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2csc(CN(Cc3ccc(C(C)(C)C)cc3)Cc3cccc(C(F)(F)F)c3)n2)CC1.
What is the InChIKey of ethyl 4-[2-[[(4-tert-butylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is UYXVCSDAWRUXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N4O3S/c1-5-41-29(40)38-15-13-37(14-16-38)28(39)26-21-42-27(35-26)20-36(18-22-9-11-24(12-10-22)30(2,3)4)19-23-7-6-8-25(17-23)31(32,33)34/h6-12,17,21H,5,13-16,18-20H2,1-4H3.
What are the key properties of ethyl 4-[2-[[(4-tert-butylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate?
ethyl 4-[2-[[(4-tert-butylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 602.72 g/mol, XLogP of 6.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[(4-tert-butylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 4170443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).