1,3-difluoropropan-2-yl 4-[4-(5-methylsulfonylpyrazin-2-yl)oxycyclohexyl]oxypiperidine-1-carboxylate

C20H29F2N3O6S — CID 53491780

IUPAC1,3-difluoropropan-2-yl 4-[4-(5-methylsulfonylpyrazin-2-yl)oxycyclohexyl]oxypiperidine-1-carboxylate
SMILESCS(=O)(=O)c1cnc(OC2CCC(OC3CCN(C(=O)OC(CF)CF)CC3)CC2)cn1
InChIInChI=1S/C20H29F2N3O6S/c1-32(27,28)19-13-23-18(12-24-19)30-15-4-2-14(3-5-15)29-16-6-8-25(9-7-16)20(26)31-17(10-21)11-22/h12-17H,2-11H2,1H3
InChIKeyQHYYAJLNYXXUNY-UHFFFAOYSA-N
MW477.53 g/mol
LogP2.50
Rot. Bonds8

About 1,3-difluoropropan-2-yl 4-[4-(5-methylsulfonylpyrazin-2-yl)oxycyclohexyl]oxypiperidine-1-carboxylate

1,3-difluoropropan-2-yl 4-[4-(5-methylsulfonylpyrazin-2-yl)oxycyclohexyl]oxypiperidine-1-carboxylate (PubChem CID 53491780) has the molecular formula C20H29F2N3O6S and a molecular weight of 477.53 g/mol. Its IUPAC name is 1,3-difluoropropan-2-yl 4-[4-(5-methylsulfonylpyrazin-2-yl)oxycyclohexyl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Name1,3-difluoropropan-2-yl 4-[4-(5-methylsulfonylpyrazin-2-yl)oxycyclohexyl]oxypiperidine-1-carboxylate
PubChem CID53491780
Molecular FormulaC20H29F2N3O6S
Molecular Weight477.53 g/mol
Exact Mass477.17
IUPAC Name1,3-difluoropropan-2-yl 4-[4-(5-methylsulfonylpyrazin-2-yl)oxycyclohexyl]oxypiperidine-1-carboxylate
SMILESCS(=O)(=O)c1cnc(OC2CCC(OC3CCN(C(=O)OC(CF)CF)CC3)CC2)cn1
InChIInChI=1S/C20H29F2N3O6S/c1-32(27,28)19-13-23-18(12-24-19)30-15-4-2-14(3-5-15)29-16-6-8-25(9-7-16)20(26)31-17(10-21)11-22/h12-17H,2-11H2,1H3
InChIKeyQHYYAJLNYXXUNY-UHFFFAOYSA-N
XLogP2.50
TPSA107.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1,3-difluoropropan-2-yl 4-[4-(5-methylsulfonylpyrazin-2-yl)oxycyclohexyl]oxypiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoropropan-2-yl 4-[4-(5-methylsulfonylpyrazin-2-yl)oxycyclohexyl]oxypiperidine-1-carboxylate?
The IUPAC name of 1,3-difluoropropan-2-yl 4-[4-(5-methylsulfonylpyrazin-2-yl)oxycyclohexyl]oxypiperidine-1-carboxylate (CID 53491780) is 1,3-difluoropropan-2-yl 4-[4-(5-methylsulfonylpyrazin-2-yl)oxycyclohexyl]oxypiperidine-1-carboxylate.
What is the SMILES notation for 1,3-difluoropropan-2-yl 4-[4-(5-methylsulfonylpyrazin-2-yl)oxycyclohexyl]oxypiperidine-1-carboxylate?
The canonical SMILES for 1,3-difluoropropan-2-yl 4-[4-(5-methylsulfonylpyrazin-2-yl)oxycyclohexyl]oxypiperidine-1-carboxylate is CS(=O)(=O)c1cnc(OC2CCC(OC3CCN(C(=O)OC(CF)CF)CC3)CC2)cn1.
What is the InChIKey of 1,3-difluoropropan-2-yl 4-[4-(5-methylsulfonylpyrazin-2-yl)oxycyclohexyl]oxypiperidine-1-carboxylate?
The InChIKey is QHYYAJLNYXXUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F2N3O6S/c1-32(27,28)19-13-23-18(12-24-19)30-15-4-2-14(3-5-15)29-16-6-8-25(9-7-16)20(26)31-17(10-21)11-22/h12-17H,2-11H2,1H3.
What are the key properties of 1,3-difluoropropan-2-yl 4-[4-(5-methylsulfonylpyrazin-2-yl)oxycyclohexyl]oxypiperidine-1-carboxylate?
1,3-difluoropropan-2-yl 4-[4-(5-methylsulfonylpyrazin-2-yl)oxycyclohexyl]oxypiperidine-1-carboxylate has a molecular weight of 477.53 g/mol, XLogP of 2.50, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoropropan-2-yl 4-[4-(5-methylsulfonylpyrazin-2-yl)oxycyclohexyl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 53491780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).