1-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)phenyl]propan-1-one;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;1-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]propan-1-one

C52H57ClF6N6O2S2 — CID 164951807

About 1-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)phenyl]propan-1-one;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;1-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]propan-1-one

1-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)phenyl]propan-1-one;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;1-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]propan-1-one (PubChem CID 164951807) has the molecular formula C52H57ClF6N6O2S2 and a molecular weight of 1011.64 g/mol. Its IUPAC name is 1-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)phenyl]propan-1-one;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;1-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)phenyl]propan-1-one;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;1-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]propan-1-one
• PubChem CID: 164951807
• Molecular Formula: C52H57ClF6N6O2S2
• Molecular Weight: 1011.64 g/mol
• Exact Mass: 1010.36
• IUPAC Name: 1-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)phenyl]propan-1-one;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;1-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]propan-1-one
• SMILES: CCC(=O)c1ccc(CC2CCC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1.CCC(=O)c1ccc(CC2CCC3(CCNC3)C2)cc1.FC(F)(F)Cc1cc2c(Cl)ncnc2s1
• InChI: InChI=1S/C26H28F3N3OS.C18H25NO.C8H4ClF3N2S/c1-2-22(33)19-5-3-17(4-6-19)11-18-7-8-25(13-18)9-10-32(15-25)23-21-12-20(14-26(27,28)29)34-24(21)31-16-30-23;1-2-17(20)16-5-3-14(4-6-16)11-15-7-8-18(12-15)9-10-19-13-18;9-6-5-1-4(2-8(10,11)12)15-7(5)14-3-13-6/h3-6,12,16,18H,2,7-11,13-15H2,1H3;3-6,15,19H,2,7-13H2,1H3;1,3H,2H2
• InChIKey: AQANZBZMUQRBKU-UHFFFAOYSA-N
• XLogP: 13.68
• TPSA: 100.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1011.64
LogP ≤ 5	13.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)phenyl]propan-1-one;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;1-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]propan-1-one?

The IUPAC name of 1-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)phenyl]propan-1-one;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;1-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]propan-1-one (CID 164951807) is 1-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)phenyl]propan-1-one;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;1-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]propan-1-one.

What is the SMILES notation for 1-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)phenyl]propan-1-one;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;1-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]propan-1-one?

The canonical SMILES for 1-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)phenyl]propan-1-one;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;1-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]propan-1-one is CCC(=O)c1ccc(CC2CCC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1.CCC(=O)c1ccc(CC2CCC3(CCNC3)C2)cc1.FC(F)(F)Cc1cc2c(Cl)ncnc2s1.

What is the InChIKey of 1-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)phenyl]propan-1-one;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;1-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]propan-1-one?

The InChIKey is AQANZBZMUQRBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3OS.C18H25NO.C8H4ClF3N2S/c1-2-22(33)19-5-3-17(4-6-19)11-18-7-8-25(13-18)9-10-32(15-25)23-21-12-20(14-26(27,28)29)34-24(21)31-16-30-23;1-2-17(20)16-5-3-14(4-6-16)11-15-7-8-18(12-15)9-10-19-13-18;9-6-5-1-4(2-8(10,11)12)15-7(5)14-3-13-6/h3-6,12,16,18H,2,7-11,13-15H2,1H3;3-6,15,19H,2,7-13H2,1H3;1,3H,2H2.

What are the key properties of 1-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)phenyl]propan-1-one;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;1-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]propan-1-one?

1-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)phenyl]propan-1-one;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;1-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]propan-1-one has a molecular weight of 1011.64 g/mol, XLogP of 13.68, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)phenyl]propan-1-one;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;1-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]propan-1-one is sourced from PubChem (CID 164951807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).