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

C35H35F3N4O2S — CID 59208811

IUPAC[4-[4-[4-(1-phenylethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
SMILESCC(c1ccccc1)N1CCN(C(=O)c2csc(C3CCN(C(=O)c4ccccc4-c4ccc(C(F)(F)F)cc4)CC3)n2)CC1
InChIInChI=1S/C35H35F3N4O2S/c1-24(25-7-3-2-4-8-25)40-19-21-42(22-20-40)34(44)31-23-45-32(39-31)27-15-17-41(18-16-27)33(43)30-10-6-5-9-29(30)26-11-13-28(14-12-26)35(36,37)38/h2-14,23-24,27H,15-22H2,1H3
InChIKeyVHXOCEGPRLEARM-UHFFFAOYSA-N
MW632.75 g/mol
LogP7.37
Rot. Bonds6

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

[4-[4-[4-(1-phenylethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone (PubChem CID 59208811) has the molecular formula C35H35F3N4O2S and a molecular weight of 632.75 g/mol. Its IUPAC name is [4-[4-[4-(1-phenylethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone.

Molecular Properties

Compound Name[4-[4-[4-(1-phenylethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
PubChem CID59208811
Molecular FormulaC35H35F3N4O2S
Molecular Weight632.75 g/mol
Exact Mass632.24
IUPAC Name[4-[4-[4-(1-phenylethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
SMILESCC(c1ccccc1)N1CCN(C(=O)c2csc(C3CCN(C(=O)c4ccccc4-c4ccc(C(F)(F)F)cc4)CC3)n2)CC1
InChIInChI=1S/C35H35F3N4O2S/c1-24(25-7-3-2-4-8-25)40-19-21-42(22-20-40)34(44)31-23-45-32(39-31)27-15-17-41(18-16-27)33(43)30-10-6-5-9-29(30)26-11-13-28(14-12-26)35(36,37)38/h2-14,23-24,27H,15-22H2,1H3
InChIKeyVHXOCEGPRLEARM-UHFFFAOYSA-N
XLogP7.37
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.75
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[4-[4-[bis(4-chlorophenyl)methyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 59208952
[4-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 59208771
N-(1-hydroxy-1-phenylpropan-2-yl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59208535
N-methyl-N-propan-2-yl-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59208917
methyl 2-[[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate
CID 70908026
N-benzyl-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59208888
N-(4-hydroxyphenyl)-N-methyl-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59210258
N,N-bis(prop-2-enyl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209498
(E)-3-[3-[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]imidazol-4-yl]prop-2-enoic acid
CID 59208982
2-naphthalen-1-yl-1-[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazol-4-yl]ethanone
CID 59209364
N-(4-hydroxy-2,3-dimethylphenyl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59208960
2-cyclohexa-1,4-dien-1-yl-2-[[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]acetic acid
CID 72531357

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(1-phenylethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone?
The IUPAC name of [4-[4-[4-(1-phenylethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone (CID 59208811) is [4-[4-[4-(1-phenylethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone.
What is the SMILES notation for [4-[4-[4-(1-phenylethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone?
The canonical SMILES for [4-[4-[4-(1-phenylethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone is CC(c1ccccc1)N1CCN(C(=O)c2csc(C3CCN(C(=O)c4ccccc4-c4ccc(C(F)(F)F)cc4)CC3)n2)CC1.
What is the InChIKey of [4-[4-[4-(1-phenylethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone?
The InChIKey is VHXOCEGPRLEARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F3N4O2S/c1-24(25-7-3-2-4-8-25)40-19-21-42(22-20-40)34(44)31-23-45-32(39-31)27-15-17-41(18-16-27)33(43)30-10-6-5-9-29(30)26-11-13-28(14-12-26)35(36,37)38/h2-14,23-24,27H,15-22H2,1H3.
What are the key properties of [4-[4-[4-(1-phenylethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone?
[4-[4-[4-(1-phenylethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone has a molecular weight of 632.75 g/mol, XLogP of 7.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(1-phenylethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone is sourced from PubChem (CID 59208811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).