1-[4-[2-(3,5-ditert-butylphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

C29H37F3N4OS — CID 23648854

IUPAC1-[4-[2-(3,5-ditert-butylphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2csc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)n2)CC1
InChIInChI=1S/C29H37F3N4OS/c1-18-12-24(29(30,31)32)34-36(18)16-25(37)35-10-8-19(9-11-35)23-17-38-26(33-23)20-13-21(27(2,3)4)15-22(14-20)28(5,6)7/h12-15,17,19H,8-11,16H2,1-7H3
InChIKeyAYDLUNMKDBHTHE-UHFFFAOYSA-N
MW546.70 g/mol
LogP7.34
Rot. Bonds4

About 1-[4-[2-(3,5-ditert-butylphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[4-[2-(3,5-ditert-butylphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 23648854) has the molecular formula C29H37F3N4OS and a molecular weight of 546.70 g/mol. Its IUPAC name is 1-[4-[2-(3,5-ditert-butylphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(3,5-ditert-butylphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID23648854
Molecular FormulaC29H37F3N4OS
Molecular Weight546.70 g/mol
Exact Mass546.26
IUPAC Name1-[4-[2-(3,5-ditert-butylphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2csc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)n2)CC1
InChIInChI=1S/C29H37F3N4OS/c1-18-12-24(29(30,31)32)34-36(18)16-25(37)35-10-8-19(9-11-35)23-17-38-26(33-23)20-13-21(27(2,3)4)15-22(14-20)28(5,6)7/h12-15,17,19H,8-11,16H2,1-7H3
InChIKeyAYDLUNMKDBHTHE-UHFFFAOYSA-N
XLogP7.34
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.70
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3,5-ditert-butylphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[4-[2-(3,5-ditert-butylphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 23648854) is 1-[4-[2-(3,5-ditert-butylphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(3,5-ditert-butylphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-(3,5-ditert-butylphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is Cc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2csc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)n2)CC1.
What is the InChIKey of 1-[4-[2-(3,5-ditert-butylphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is AYDLUNMKDBHTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N4OS/c1-18-12-24(29(30,31)32)34-36(18)16-25(37)35-10-8-19(9-11-35)23-17-38-26(33-23)20-13-21(27(2,3)4)15-22(14-20)28(5,6)7/h12-15,17,19H,8-11,16H2,1-7H3.
What are the key properties of 1-[4-[2-(3,5-ditert-butylphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[4-[2-(3,5-ditert-butylphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 546.70 g/mol, XLogP of 7.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3,5-ditert-butylphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 23648854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).