[4-(2-chlorophenyl)piperazin-1-yl]-[2-[[(2,4-dimethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]methanone

C32H32ClF3N4O3S — CID 42665353

IUPAC[4-(2-chlorophenyl)piperazin-1-yl]-[2-[[(2,4-dimethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]methanone
SMILESCOc1ccc(CN(Cc2cccc(C(F)(F)F)c2)Cc2nc(C(=O)N3CCN(c4ccccc4Cl)CC3)cs2)c(OC)c1
InChIInChI=1S/C32H32ClF3N4O3S/c1-42-25-11-10-23(29(17-25)43-2)19-38(18-22-6-5-7-24(16-22)32(34,35)36)20-30-37-27(21-44-30)31(41)40-14-12-39(13-15-40)28-9-4-3-8-26(28)33/h3-11,16-17,21H,12-15,18-20H2,1-2H3
InChIKeyKOKUNAVUWQVCQW-UHFFFAOYSA-N
MW645.15 g/mol
LogP7.00
Rot. Bonds10

About [4-(2-chlorophenyl)piperazin-1-yl]-[2-[[(2,4-dimethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]methanone

[4-(2-chlorophenyl)piperazin-1-yl]-[2-[[(2,4-dimethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]methanone (PubChem CID 42665353) has the molecular formula C32H32ClF3N4O3S and a molecular weight of 645.15 g/mol. Its IUPAC name is [4-(2-chlorophenyl)piperazin-1-yl]-[2-[[(2,4-dimethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(2-chlorophenyl)piperazin-1-yl]-[2-[[(2,4-dimethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]methanone
PubChem CID42665353
Molecular FormulaC32H32ClF3N4O3S
Molecular Weight645.15 g/mol
Exact Mass644.18
IUPAC Name[4-(2-chlorophenyl)piperazin-1-yl]-[2-[[(2,4-dimethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]methanone
SMILESCOc1ccc(CN(Cc2cccc(C(F)(F)F)c2)Cc2nc(C(=O)N3CCN(c4ccccc4Cl)CC3)cs2)c(OC)c1
InChIInChI=1S/C32H32ClF3N4O3S/c1-42-25-11-10-23(29(17-25)43-2)19-38(18-22-6-5-7-24(16-22)32(34,35)36)20-30-37-27(21-44-30)31(41)40-14-12-39(13-15-40)28-9-4-3-8-26(28)33/h3-11,16-17,21H,12-15,18-20H2,1-2H3
InChIKeyKOKUNAVUWQVCQW-UHFFFAOYSA-N
XLogP7.00
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.15
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-(2-chlorophenyl)piperazin-1-yl]-[2-[[(2,4-dimethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]methanone with MolForge

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Related Compounds

2-[[(2,4-dimethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 42777949
[4-(2-ethoxyphenyl)piperazin-1-yl]-[2-[[(4-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]methanone
CID 4608212
[2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(4-benzylpiperazin-1-yl)methanone
CID 4128002
[2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone
CID 42779183
2-[[[2-[3-[[4-[[1,3-benzodioxol-5-ylmethyl-[[4-[(3,4-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]methyl]amino]methyl]-3-methoxyphenoxy]methyl]-4-[4-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]-5-methylphenyl]-1,3-benzodioxol-5-yl]methyl-[(4-chlorophenyl)methyl]amino]methyl]-N-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxamide
CID 123682682
ethyl 4-[2-[[(4-tert-butylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
CID 4170443
[2-[[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 42665362
2-[[(2,4-dimethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid
CID 46146138
1-[4-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
CID 1032060
N-(3,4-dimethylphenyl)-2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 3473159
N-[[4-[1-(4-benzhydrylpiperazin-1-yl)ethenyl]-1,3-thiazol-2-yl]methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine;N-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]hydroxylamine;N-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]-2-methylpropan-1-amine;N-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]propan-1-amine
CID 159170485
N-benzyl-2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 3440704

Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorophenyl)piperazin-1-yl]-[2-[[(2,4-dimethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]methanone?
The IUPAC name of [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) is [4-(2-chlorophenyl)piperazin-1-yl]-[2-[[(2,4-dimethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [4-(2-chlorophenyl)piperazin-1-yl]-[2-[[(2,4-dimethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [4-(2-chlorophenyl)piperazin-1-yl]-[2-[[(2,4-dimethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]methanone is COc1ccc(CN(Cc2cccc(C(F)(F)F)c2)Cc2nc(C(=O)N3CCN(c4ccccc4Cl)CC3)cs2)c(OC)c1.
What is the InChIKey of [4-(2-chlorophenyl)piperazin-1-yl]-[2-[[(2,4-dimethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]methanone?
The InChIKey is KOKUNAVUWQVCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClF3N4O3S/c1-42-25-11-10-23(29(17-25)43-2)19-38(18-22-6-5-7-24(16-22)32(34,35)36)20-30-37-27(21-44-30)31(41)40-14-12-39(13-15-40)28-9-4-3-8-26(28)33/h3-11,16-17,21H,12-15,18-20H2,1-2H3.
What are the key properties of [4-(2-chlorophenyl)piperazin-1-yl]-[2-[[(2,4-dimethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]methanone?
[4-(2-chlorophenyl)piperazin-1-yl]-[2-[[(2,4-dimethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]methanone has a molecular weight of 645.15 g/mol, XLogP of 7.00, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorophenyl)piperazin-1-yl]-[2-[[(2,4-dimethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 42665353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).