cyclohexyl 2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate

C22H26F4N4O3S — CID 66911494

IUPACcyclohexyl 2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate
SMILESO=C(OC1CCCCC1)c1csc(C2CCN(C(=O)Cn3nc(C(F)F)cc3C(F)F)CC2)n1
InChIInChI=1S/C22H26F4N4O3S/c23-19(24)15-10-17(20(25)26)30(28-15)11-18(31)29-8-6-13(7-9-29)21-27-16(12-34-21)22(32)33-14-4-2-1-3-5-14/h10,12-14,19-20H,1-9,11H2
InChIKeyBOVGYJQOYMYVSD-UHFFFAOYSA-N
MW502.53 g/mol
LogP5.11
Rot. Bonds7

About cyclohexyl 2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate

cyclohexyl 2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate (PubChem CID 66911494) has the molecular formula C22H26F4N4O3S and a molecular weight of 502.53 g/mol. Its IUPAC name is cyclohexyl 2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namecyclohexyl 2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate
PubChem CID66911494
Molecular FormulaC22H26F4N4O3S
Molecular Weight502.53 g/mol
Exact Mass502.17
IUPAC Namecyclohexyl 2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate
SMILESO=C(OC1CCCCC1)c1csc(C2CCN(C(=O)Cn3nc(C(F)F)cc3C(F)F)CC2)n1
InChIInChI=1S/C22H26F4N4O3S/c23-19(24)15-10-17(20(25)26)30(28-15)11-18(31)29-8-6-13(7-9-29)21-27-16(12-34-21)22(32)33-14-4-2-1-3-5-14/h10,12-14,19-20H,1-9,11H2
InChIKeyBOVGYJQOYMYVSD-UHFFFAOYSA-N
XLogP5.11
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.53
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of cyclohexyl 2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate (CID 66911494) is cyclohexyl 2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for cyclohexyl 2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for cyclohexyl 2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate is O=C(OC1CCCCC1)c1csc(C2CCN(C(=O)Cn3nc(C(F)F)cc3C(F)F)CC2)n1.
What is the InChIKey of cyclohexyl 2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is BOVGYJQOYMYVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F4N4O3S/c23-19(24)15-10-17(20(25)26)30(28-15)11-18(31)29-8-6-13(7-9-29)21-27-16(12-34-21)22(32)33-14-4-2-1-3-5-14/h10,12-14,19-20H,1-9,11H2.
What are the key properties of cyclohexyl 2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate?
cyclohexyl 2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 502.53 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 66911494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).