1-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone

C24H22BrF3N2O2S — CID 4585111

IUPAC1-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone
SMILESCc1sc(C2CCN(C(=O)Cc3ccccc3OC(F)(F)F)CC2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C24H22BrF3N2O2S/c1-15-22(16-6-8-19(25)9-7-16)29-23(33-15)17-10-12-30(13-11-17)21(31)14-18-4-2-3-5-20(18)32-24(26,27)28/h2-9,17H,10-14H2,1H3
InChIKeyKTPMNRDBTINWJP-UHFFFAOYSA-N
MW539.42 g/mol
LogP6.73
Rot. Bonds5

About 1-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone

1-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone (PubChem CID 4585111) has the molecular formula C24H22BrF3N2O2S and a molecular weight of 539.42 g/mol. Its IUPAC name is 1-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone
PubChem CID4585111
Molecular FormulaC24H22BrF3N2O2S
Molecular Weight539.42 g/mol
Exact Mass538.05
IUPAC Name1-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone
SMILESCc1sc(C2CCN(C(=O)Cc3ccccc3OC(F)(F)F)CC2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C24H22BrF3N2O2S/c1-15-22(16-6-8-19(25)9-7-16)29-23(33-15)17-10-12-30(13-11-17)21(31)14-18-4-2-3-5-20(18)32-24(26,27)28/h2-9,17H,10-14H2,1H3
InChIKeyKTPMNRDBTINWJP-UHFFFAOYSA-N
XLogP6.73
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.42
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
CID 23820641
[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-(3-bromothiophen-2-yl)methanone
CID 3723791
[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-(5-methylsulfanylthiophen-2-yl)methanone
CID 3732677
1-[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone
CID 3874398
1-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 3729576
1-[4-[4-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-(5-methyl-1,3-thiazol-2-yl)ethanone
CID 173152937
[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(4-methylthiadiazol-5-yl)-1,3-thiazol-4-yl]methanone
CID 3729574
[4-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidine-1-carbonyl]phenyl]thiourea
CID 3723790
1-[4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 133447400
2-[2-[2-[4-[4-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methyl-1,3-thiazol-4-yl]acetic acid;ethyl 2-[2-[2-[4-[4-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methyl-1,3-thiazol-4-yl]acetate
CID 159676445
1-[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-phenoxypropan-1-one
CID 110289906
1-[4-(methylamino)piperidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one
CID 119562922

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 1-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone (CID 4585111) is 1-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 1-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone is Cc1sc(C2CCN(C(=O)Cc3ccccc3OC(F)(F)F)CC2)nc1-c1ccc(Br)cc1.
What is the InChIKey of 1-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is KTPMNRDBTINWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrF3N2O2S/c1-15-22(16-6-8-19(25)9-7-16)29-23(33-15)17-10-12-30(13-11-17)21(31)14-18-4-2-3-5-20(18)32-24(26,27)28/h2-9,17H,10-14H2,1H3.
What are the key properties of 1-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone?
1-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 539.42 g/mol, XLogP of 6.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 4585111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).