cyclohexyl 6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylate

C24H28F4N4O3 — CID 66687047

IUPACcyclohexyl 6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylate
SMILESO=C(OC1CCCCC1)c1cccc(C2CCN(C(=O)Cn3nc(C(F)F)cc3C(F)F)CC2)n1
InChIInChI=1S/C24H28F4N4O3/c25-22(26)19-13-20(23(27)28)32(30-19)14-21(33)31-11-9-15(10-12-31)17-7-4-8-18(29-17)24(34)35-16-5-2-1-3-6-16/h4,7-8,13,15-16,22-23H,1-3,5-6,9-12,14H2
InChIKeyBGMBJHNZLQJZCZ-UHFFFAOYSA-N
MW496.51 g/mol
LogP5.05
Rot. Bonds7

About cyclohexyl 6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylate

cyclohexyl 6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylate (PubChem CID 66687047) has the molecular formula C24H28F4N4O3 and a molecular weight of 496.51 g/mol. Its IUPAC name is cyclohexyl 6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namecyclohexyl 6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylate
PubChem CID66687047
Molecular FormulaC24H28F4N4O3
Molecular Weight496.51 g/mol
Exact Mass496.21
IUPAC Namecyclohexyl 6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylate
SMILESO=C(OC1CCCCC1)c1cccc(C2CCN(C(=O)Cn3nc(C(F)F)cc3C(F)F)CC2)n1
InChIInChI=1S/C24H28F4N4O3/c25-22(26)19-13-20(23(27)28)32(30-19)14-21(33)31-11-9-15(10-12-31)17-7-4-8-18(29-17)24(34)35-16-5-2-1-3-6-16/h4,7-8,13,15-16,22-23H,1-3,5-6,9-12,14H2
InChIKeyBGMBJHNZLQJZCZ-UHFFFAOYSA-N
XLogP5.05
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.51
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylate?
The IUPAC name of cyclohexyl 6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylate (CID 66687047) is cyclohexyl 6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylate.
What is the SMILES notation for cyclohexyl 6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylate?
The canonical SMILES for cyclohexyl 6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylate is O=C(OC1CCCCC1)c1cccc(C2CCN(C(=O)Cn3nc(C(F)F)cc3C(F)F)CC2)n1.
What is the InChIKey of cyclohexyl 6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylate?
The InChIKey is BGMBJHNZLQJZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F4N4O3/c25-22(26)19-13-20(23(27)28)32(30-19)14-21(33)31-11-9-15(10-12-31)17-7-4-8-18(29-17)24(34)35-16-5-2-1-3-6-16/h4,7-8,13,15-16,22-23H,1-3,5-6,9-12,14H2.
What are the key properties of cyclohexyl 6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylate?
cyclohexyl 6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylate has a molecular weight of 496.51 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylate is sourced from PubChem (CID 66687047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).