N-(4-hydroxy-2,3-dimethylphenyl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

C31H28F3N3O3S — CID 59208960

IUPACN-(4-hydroxy-2,3-dimethylphenyl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCc1c(O)ccc(NC(=O)c2csc(C3CCN(C(=O)c4ccccc4-c4ccc(C(F)(F)F)cc4)CC3)n2)c1C
InChIInChI=1S/C31H28F3N3O3S/c1-18-19(2)27(38)12-11-25(18)35-28(39)26-17-41-29(36-26)21-13-15-37(16-14-21)30(40)24-6-4-3-5-23(24)20-7-9-22(10-8-20)31(32,33)34/h3-12,17,21,38H,13-16H2,1-2H3,(H,35,39)
InChIKeyNTKFJNZTWWFZGK-UHFFFAOYSA-N
MW579.64 g/mol
LogP7.42
Rot. Bonds5

About N-(4-hydroxy-2,3-dimethylphenyl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-(4-hydroxy-2,3-dimethylphenyl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 59208960) has the molecular formula C31H28F3N3O3S and a molecular weight of 579.64 g/mol. Its IUPAC name is N-(4-hydroxy-2,3-dimethylphenyl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxy-2,3-dimethylphenyl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID59208960
Molecular FormulaC31H28F3N3O3S
Molecular Weight579.64 g/mol
Exact Mass579.18
IUPAC NameN-(4-hydroxy-2,3-dimethylphenyl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCc1c(O)ccc(NC(=O)c2csc(C3CCN(C(=O)c4ccccc4-c4ccc(C(F)(F)F)cc4)CC3)n2)c1C
InChIInChI=1S/C31H28F3N3O3S/c1-18-19(2)27(38)12-11-25(18)35-28(39)26-17-41-29(36-26)21-13-15-37(16-14-21)30(40)24-6-4-3-5-23(24)20-7-9-22(10-8-20)31(32,33)34/h3-12,17,21,38H,13-16H2,1-2H3,(H,35,39)
InChIKeyNTKFJNZTWWFZGK-UHFFFAOYSA-N
XLogP7.42
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.64
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-2,3-dimethylphenyl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(4-hydroxy-2,3-dimethylphenyl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 59208960) is N-(4-hydroxy-2,3-dimethylphenyl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(4-hydroxy-2,3-dimethylphenyl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(4-hydroxy-2,3-dimethylphenyl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is Cc1c(O)ccc(NC(=O)c2csc(C3CCN(C(=O)c4ccccc4-c4ccc(C(F)(F)F)cc4)CC3)n2)c1C.
What is the InChIKey of N-(4-hydroxy-2,3-dimethylphenyl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is NTKFJNZTWWFZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N3O3S/c1-18-19(2)27(38)12-11-25(18)35-28(39)26-17-41-29(36-26)21-13-15-37(16-14-21)30(40)24-6-4-3-5-23(24)20-7-9-22(10-8-20)31(32,33)34/h3-12,17,21,38H,13-16H2,1-2H3,(H,35,39).
What are the key properties of N-(4-hydroxy-2,3-dimethylphenyl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-(4-hydroxy-2,3-dimethylphenyl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 579.64 g/mol, XLogP of 7.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-2,3-dimethylphenyl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59208960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).