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

C29H30F3N3O3S — CID 59208771

IUPAC[4-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
SMILESO=C(c1csc(C2CCN(C(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)CC2)n1)N1CCC(CO)CC1
InChIInChI=1S/C29H30F3N3O3S/c30-29(31,32)22-7-5-20(6-8-22)23-3-1-2-4-24(23)27(37)34-15-11-21(12-16-34)26-33-25(18-39-26)28(38)35-13-9-19(17-36)10-14-35/h1-8,18-19,21,36H,9-17H2
InChIKeyBGPNSTFQPWUZNQ-UHFFFAOYSA-N
MW557.64 g/mol
LogP5.69
Rot. Bonds5

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

[4-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone (PubChem CID 59208771) has the molecular formula C29H30F3N3O3S and a molecular weight of 557.64 g/mol. Its IUPAC name is [4-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone.

Molecular Properties

Compound Name[4-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
PubChem CID59208771
Molecular FormulaC29H30F3N3O3S
Molecular Weight557.64 g/mol
Exact Mass557.20
IUPAC Name[4-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
SMILESO=C(c1csc(C2CCN(C(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)CC2)n1)N1CCC(CO)CC1
InChIInChI=1S/C29H30F3N3O3S/c30-29(31,32)22-7-5-20(6-8-22)23-3-1-2-4-24(23)27(37)34-15-11-21(12-16-34)26-33-25(18-39-26)28(38)35-13-9-19(17-36)10-14-35/h1-8,18-19,21,36H,9-17H2
InChIKeyBGPNSTFQPWUZNQ-UHFFFAOYSA-N
XLogP5.69
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.64
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-bis(prop-2-enyl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209498
[4-[4-[4-(1-phenylethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 59208811
2-naphthalen-1-yl-1-[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazol-4-yl]ethanone
CID 59209364
N-benzyl-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59208888
[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
N-methyl-N-propan-2-yl-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59208917
N-(2-pyrrolidin-1-ylethyl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209026
N-(4-hydroxyphenyl)-N-methyl-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59210258
(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
methyl 2-[[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate
CID 70908026
N-(4-hydroxy-2,3-dimethylphenyl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59208960
N-(1-hydroxy-1-phenylpropan-2-yl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59208535

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone?
The IUPAC name of [4-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone (CID 59208771) is [4-[4-[4-(hydroxymethyl)piperidine-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-(hydroxymethyl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone?
The canonical SMILES for [4-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone is O=C(c1csc(C2CCN(C(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)CC2)n1)N1CCC(CO)CC1.
What is the InChIKey of [4-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone?
The InChIKey is BGPNSTFQPWUZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O3S/c30-29(31,32)22-7-5-20(6-8-22)23-3-1-2-4-24(23)27(37)34-15-11-21(12-16-34)26-33-25(18-39-26)28(38)35-13-9-19(17-36)10-14-35/h1-8,18-19,21,36H,9-17H2.
What are the key properties of [4-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone?
[4-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone has a molecular weight of 557.64 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone is sourced from PubChem (CID 59208771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).