(5,5-difluoro-2,2-dimethylcyclohexyl)-[4-[1-(5-fluoropyrazin-2-yl)piperidin-3-yl]piperidin-1-yl]methanone

C23H33F3N4O — CID 166318945

IUPAC(5,5-difluoro-2,2-dimethylcyclohexyl)-[4-[1-(5-fluoropyrazin-2-yl)piperidin-3-yl]piperidin-1-yl]methanone
SMILESCC1(C)CCC(F)(F)CC1C(=O)N1CCC(C2CCCN(c3cnc(F)cn3)C2)CC1
InChIInChI=1S/C23H33F3N4O/c1-22(2)7-8-23(25,26)12-18(22)21(31)29-10-5-16(6-11-29)17-4-3-9-30(15-17)20-14-27-19(24)13-28-20/h13-14,16-18H,3-12,15H2,1-2H3
InChIKeyWKYWLKRXACMUNJ-UHFFFAOYSA-N
MW438.54 g/mol
LogP4.53
Rot. Bonds3

About (5,5-difluoro-2,2-dimethylcyclohexyl)-[4-[1-(5-fluoropyrazin-2-yl)piperidin-3-yl]piperidin-1-yl]methanone

(5,5-difluoro-2,2-dimethylcyclohexyl)-[4-[1-(5-fluoropyrazin-2-yl)piperidin-3-yl]piperidin-1-yl]methanone (PubChem CID 166318945) has the molecular formula C23H33F3N4O and a molecular weight of 438.54 g/mol. Its IUPAC name is (5,5-difluoro-2,2-dimethylcyclohexyl)-[4-[1-(5-fluoropyrazin-2-yl)piperidin-3-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5,5-difluoro-2,2-dimethylcyclohexyl)-[4-[1-(5-fluoropyrazin-2-yl)piperidin-3-yl]piperidin-1-yl]methanone
PubChem CID166318945
Molecular FormulaC23H33F3N4O
Molecular Weight438.54 g/mol
Exact Mass438.26
IUPAC Name(5,5-difluoro-2,2-dimethylcyclohexyl)-[4-[1-(5-fluoropyrazin-2-yl)piperidin-3-yl]piperidin-1-yl]methanone
SMILESCC1(C)CCC(F)(F)CC1C(=O)N1CCC(C2CCCN(c3cnc(F)cn3)C2)CC1
InChIInChI=1S/C23H33F3N4O/c1-22(2)7-8-23(25,26)12-18(22)21(31)29-10-5-16(6-11-29)17-4-3-9-30(15-17)20-14-27-19(24)13-28-20/h13-14,16-18H,3-12,15H2,1-2H3
InChIKeyWKYWLKRXACMUNJ-UHFFFAOYSA-N
XLogP4.53
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5,5-difluoro-2,2-dimethylcyclohexyl)-[4-[1-(5-fluoropyrazin-2-yl)piperidin-3-yl]piperidin-1-yl]methanone?
The IUPAC name of (5,5-difluoro-2,2-dimethylcyclohexyl)-[4-[1-(5-fluoropyrazin-2-yl)piperidin-3-yl]piperidin-1-yl]methanone (CID 166318945) is (5,5-difluoro-2,2-dimethylcyclohexyl)-[4-[1-(5-fluoropyrazin-2-yl)piperidin-3-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (5,5-difluoro-2,2-dimethylcyclohexyl)-[4-[1-(5-fluoropyrazin-2-yl)piperidin-3-yl]piperidin-1-yl]methanone?
The canonical SMILES for (5,5-difluoro-2,2-dimethylcyclohexyl)-[4-[1-(5-fluoropyrazin-2-yl)piperidin-3-yl]piperidin-1-yl]methanone is CC1(C)CCC(F)(F)CC1C(=O)N1CCC(C2CCCN(c3cnc(F)cn3)C2)CC1.
What is the InChIKey of (5,5-difluoro-2,2-dimethylcyclohexyl)-[4-[1-(5-fluoropyrazin-2-yl)piperidin-3-yl]piperidin-1-yl]methanone?
The InChIKey is WKYWLKRXACMUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F3N4O/c1-22(2)7-8-23(25,26)12-18(22)21(31)29-10-5-16(6-11-29)17-4-3-9-30(15-17)20-14-27-19(24)13-28-20/h13-14,16-18H,3-12,15H2,1-2H3.
What are the key properties of (5,5-difluoro-2,2-dimethylcyclohexyl)-[4-[1-(5-fluoropyrazin-2-yl)piperidin-3-yl]piperidin-1-yl]methanone?
(5,5-difluoro-2,2-dimethylcyclohexyl)-[4-[1-(5-fluoropyrazin-2-yl)piperidin-3-yl]piperidin-1-yl]methanone has a molecular weight of 438.54 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-difluoro-2,2-dimethylcyclohexyl)-[4-[1-(5-fluoropyrazin-2-yl)piperidin-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 166318945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).