[4-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone

C27H26ClF3N4O3S — CID 67309841

IUPAC[4-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1csc(C2CCN(C(=O)c3ccccc3OC(F)(F)F)CC2)n1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C27H26ClF3N4O3S/c28-19-4-3-5-20(16-19)33-12-14-35(15-13-33)26(37)22-17-39-24(32-22)18-8-10-34(11-9-18)25(36)21-6-1-2-7-23(21)38-27(29,30)31/h1-7,16-18H,8-15H2
InChIKeyMLYHGZATDYSFFQ-UHFFFAOYSA-N
MW579.04 g/mol
LogP5.68
Rot. Bonds5

About [4-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone

[4-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone (PubChem CID 67309841) has the molecular formula C27H26ClF3N4O3S and a molecular weight of 579.04 g/mol. Its IUPAC name is [4-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
PubChem CID67309841
Molecular FormulaC27H26ClF3N4O3S
Molecular Weight579.04 g/mol
Exact Mass578.14
IUPAC Name[4-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1csc(C2CCN(C(=O)c3ccccc3OC(F)(F)F)CC2)n1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C27H26ClF3N4O3S/c28-19-4-3-5-20(16-19)33-12-14-35(15-13-33)26(37)22-17-39-24(32-22)18-8-10-34(11-9-18)25(36)21-6-1-2-7-23(21)38-27(29,30)31/h1-7,16-18H,8-15H2
InChIKeyMLYHGZATDYSFFQ-UHFFFAOYSA-N
XLogP5.68
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.04
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[2-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 68991016
chloro 2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]benzoate
CID 174536185
[2-(trifluoromethoxy)phenyl]-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperazin-1-yl]methanone
CID 87350914
[4-[4-[4-(benzotriazol-1-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 67310571
2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]terephthalic acid
CID 172783076
[4-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 3715646
2-phenyl-1-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 23113295
[4-(3-chlorophenyl)piperazin-1-yl]-[2-[4-(trifluoromethoxy)anilino]-1,3-thiazol-4-yl]methanone
CID 16955185
(3-methoxyphenyl)-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]methanone
CID 67310297
[4-[4-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(4-methoxyquinolin-2-yl)methanone
CID 4987132
[2-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 67309675
benzene;[2-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 174522787

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [4-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone (CID 67309841) is [4-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [4-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [4-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone is O=C(c1csc(C2CCN(C(=O)c3ccccc3OC(F)(F)F)CC2)n1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of [4-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The InChIKey is MLYHGZATDYSFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N4O3S/c28-19-4-3-5-20(16-19)33-12-14-35(15-13-33)26(37)22-17-39-24(32-22)18-8-10-34(11-9-18)25(36)21-6-1-2-7-23(21)38-27(29,30)31/h1-7,16-18H,8-15H2.
What are the key properties of [4-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
[4-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone has a molecular weight of 579.04 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 67309841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).