2-[(3R)-12-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide

C22H28F2N4O2S — CID 86345068

IUPAC2-[(3R)-12-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide
SMILESNC(=O)C[C@H]1CCc2sc3ncnc(OC4CCC(N5CCC(F)(F)CC5)CC4)c3c21
InChIInChI=1S/C22H28F2N4O2S/c23-22(24)7-9-28(10-8-22)14-2-4-15(5-3-14)30-20-19-18-13(11-17(25)29)1-6-16(18)31-21(19)27-12-26-20/h12-15H,1-11H2,(H2,25,29)/t13-,14?,15?/m1/s1
InChIKeyHMVVLVDXCYLYQS-WLYUNCDWSA-N
MW450.56 g/mol
LogP4.02
Rot. Bonds5

About 2-[(3R)-12-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide

2-[(3R)-12-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide (PubChem CID 86345068) has the molecular formula C22H28F2N4O2S and a molecular weight of 450.56 g/mol. Its IUPAC name is 2-[(3R)-12-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide.

Molecular Properties

Compound Name2-[(3R)-12-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide
PubChem CID86345068
Molecular FormulaC22H28F2N4O2S
Molecular Weight450.56 g/mol
Exact Mass450.19
IUPAC Name2-[(3R)-12-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide
SMILESNC(=O)C[C@H]1CCc2sc3ncnc(OC4CCC(N5CCC(F)(F)CC5)CC4)c3c21
InChIInChI=1S/C22H28F2N4O2S/c23-22(24)7-9-28(10-8-22)14-2-4-15(5-3-14)30-20-19-18-13(11-17(25)29)1-6-16(18)31-21(19)27-12-26-20/h12-15H,1-11H2,(H2,25,29)/t13-,14?,15?/m1/s1
InChIKeyHMVVLVDXCYLYQS-WLYUNCDWSA-N
XLogP4.02
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3R)-12-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-12-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide?
The IUPAC name of 2-[(3R)-12-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide (CID 86345068) is 2-[(3R)-12-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide.
What is the SMILES notation for 2-[(3R)-12-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide?
The canonical SMILES for 2-[(3R)-12-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide is NC(=O)C[C@H]1CCc2sc3ncnc(OC4CCC(N5CCC(F)(F)CC5)CC4)c3c21.
What is the InChIKey of 2-[(3R)-12-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide?
The InChIKey is HMVVLVDXCYLYQS-WLYUNCDWSA-N. The full InChI is InChI=1S/C22H28F2N4O2S/c23-22(24)7-9-28(10-8-22)14-2-4-15(5-3-14)30-20-19-18-13(11-17(25)29)1-6-16(18)31-21(19)27-12-26-20/h12-15H,1-11H2,(H2,25,29)/t13-,14?,15?/m1/s1.
What are the key properties of 2-[(3R)-12-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide?
2-[(3R)-12-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide has a molecular weight of 450.56 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-12-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide is sourced from PubChem (CID 86345068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).