1-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-cyclohexylethanone

C23H28F4N4O2S — CID 67466639

IUPAC1-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-cyclohexylethanone
SMILESO=C(CC1CCCCC1)c1csc(C2CCN(C(=O)Cn3nc(C(F)F)cc3C(F)F)CC2)n1
InChIInChI=1S/C23H28F4N4O2S/c24-21(25)16-11-18(22(26)27)31(29-16)12-20(33)30-8-6-15(7-9-30)23-28-17(13-34-23)19(32)10-14-4-2-1-3-5-14/h11,13-15,21-22H,1-10,12H2
InChIKeyFTQLKHLQAZGCHW-UHFFFAOYSA-N
MW500.56 g/mol
LogP5.77
Rot. Bonds8

About 1-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-cyclohexylethanone

1-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-cyclohexylethanone (PubChem CID 67466639) has the molecular formula C23H28F4N4O2S and a molecular weight of 500.56 g/mol. Its IUPAC name is 1-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-cyclohexylethanone.

Molecular Properties

Compound Name1-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-cyclohexylethanone
PubChem CID67466639
Molecular FormulaC23H28F4N4O2S
Molecular Weight500.56 g/mol
Exact Mass500.19
IUPAC Name1-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-cyclohexylethanone
SMILESO=C(CC1CCCCC1)c1csc(C2CCN(C(=O)Cn3nc(C(F)F)cc3C(F)F)CC2)n1
InChIInChI=1S/C23H28F4N4O2S/c24-21(25)16-11-18(22(26)27)31(29-16)12-20(33)30-8-6-15(7-9-30)23-28-17(13-34-23)19(32)10-14-4-2-1-3-5-14/h11,13-15,21-22H,1-10,12H2
InChIKeyFTQLKHLQAZGCHW-UHFFFAOYSA-N
XLogP5.77
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.56
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-cyclohexylethanone?
The IUPAC name of 1-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-cyclohexylethanone (CID 67466639) is 1-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-cyclohexylethanone.
What is the SMILES notation for 1-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-cyclohexylethanone?
The canonical SMILES for 1-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-cyclohexylethanone is O=C(CC1CCCCC1)c1csc(C2CCN(C(=O)Cn3nc(C(F)F)cc3C(F)F)CC2)n1.
What is the InChIKey of 1-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-cyclohexylethanone?
The InChIKey is FTQLKHLQAZGCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F4N4O2S/c24-21(25)16-11-18(22(26)27)31(29-16)12-20(33)30-8-6-15(7-9-30)23-28-17(13-34-23)19(32)10-14-4-2-1-3-5-14/h11,13-15,21-22H,1-10,12H2.
What are the key properties of 1-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-cyclohexylethanone?
1-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-cyclohexylethanone has a molecular weight of 500.56 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-cyclohexylethanone is sourced from PubChem (CID 67466639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).