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

C28H27F3N6O3S — CID 67310571

IUPAC[4-[4-[4-(benzotriazol-1-yl)piperidine-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)N1CCC(n2nnc3ccccc32)CC1
InChIInChI=1S/C28H27F3N6O3S/c29-28(30,31)40-24-8-4-1-5-20(24)26(38)35-13-9-18(10-14-35)25-32-22(17-41-25)27(39)36-15-11-19(12-16-36)37-23-7-3-2-6-21(23)33-34-37/h1-8,17-19H,9-16H2
InChIKeyFEYWMAMHDPHMRG-UHFFFAOYSA-N
MW584.62 g/mol
LogP5.28
Rot. Bonds5

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

[4-[4-[4-(benzotriazol-1-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone (PubChem CID 67310571) has the molecular formula C28H27F3N6O3S and a molecular weight of 584.62 g/mol. Its IUPAC name is [4-[4-[4-(benzotriazol-1-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-[4-[4-(benzotriazol-1-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
PubChem CID67310571
Molecular FormulaC28H27F3N6O3S
Molecular Weight584.62 g/mol
Exact Mass584.18
IUPAC Name[4-[4-[4-(benzotriazol-1-yl)piperidine-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)N1CCC(n2nnc3ccccc32)CC1
InChIInChI=1S/C28H27F3N6O3S/c29-28(30,31)40-24-8-4-1-5-20(24)26(38)35-13-9-18(10-14-35)25-32-22(17-41-25)27(39)36-15-11-19(12-16-36)37-23-7-3-2-6-21(23)33-34-37/h1-8,17-19H,9-16H2
InChIKeyFEYWMAMHDPHMRG-UHFFFAOYSA-N
XLogP5.28
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.62
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-[2-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 68991016
[4-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 67309841
[4-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 3715646
(4-hydroxypiperidin-1-yl)-[2-(trifluoromethoxy)phenyl]methanone
CID 111463148
[4-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 59208771
1-[2-[1-[3-methyl-2-[4-(trifluoromethoxy)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazol-4-yl]ethanone
CID 142983084
ethyl 2-[[2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate
CID 3760095
N-(4-methoxy-1,3-benzothiazol-2-yl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3559119
N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 5100531
chloro 2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]benzoate
CID 174536185
N-methyl-N-prop-2-ynyl-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3824098
[2-(trifluoromethoxy)phenyl]-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperazin-1-yl]methanone
CID 87350914

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(benzotriazol-1-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [4-[4-[4-(benzotriazol-1-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone (CID 67310571) is [4-[4-[4-(benzotriazol-1-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [4-[4-[4-(benzotriazol-1-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [4-[4-[4-(benzotriazol-1-yl)piperidine-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)N1CCC(n2nnc3ccccc32)CC1.
What is the InChIKey of [4-[4-[4-(benzotriazol-1-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The InChIKey is FEYWMAMHDPHMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O3S/c29-28(30,31)40-24-8-4-1-5-20(24)26(38)35-13-9-18(10-14-35)25-32-22(17-41-25)27(39)36-15-11-19(12-16-36)37-23-7-3-2-6-21(23)33-34-37/h1-8,17-19H,9-16H2.
What are the key properties of [4-[4-[4-(benzotriazol-1-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
[4-[4-[4-(benzotriazol-1-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone has a molecular weight of 584.62 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(benzotriazol-1-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 67310571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).