N-(2-azaspiro[4.4]nonan-8-yl)benzamide;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]benzamide

C46H47ClF6N8O2S2 — CID 165050825

IUPACN-(2-azaspiro[4.4]nonan-8-yl)benzamide;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]benzamide
SMILESFC(F)(F)Cc1cc2c(Cl)ncnc2s1.O=C(NC1CCC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)C2)C1)c1ccccc1.O=C(NC1CCC2(CCNC2)C1)c1ccccc1
InChIInChI=1S/C23H23F3N4OS.C15H20N2O.C8H4ClF3N2S/c24-23(25,26)12-17-10-18-19(27-14-28-21(18)32-17)30-9-8-22(13-30)7-6-16(11-22)29-20(31)15-4-2-1-3-5-15;18-14(12-4-2-1-3-5-12)17-13-6-7-15(10-13)8-9-16-11-15;9-6-5-1-4(2-8(10,11)12)15-7(5)14-3-13-6/h1-5,10,14,16H,6-9,11-13H2,(H,29,31);1-5,13,16H,6-11H2,(H,17,18);1,3H,2H2
InChIKeyPQAPJJFLHXSJSS-UHFFFAOYSA-N
MW957.51 g/mol
LogP10.37
Rot. Bonds7

About N-(2-azaspiro[4.4]nonan-8-yl)benzamide;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]benzamide

N-(2-azaspiro[4.4]nonan-8-yl)benzamide;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]benzamide (PubChem CID 165050825) has the molecular formula C46H47ClF6N8O2S2 and a molecular weight of 957.51 g/mol. Its IUPAC name is N-(2-azaspiro[4.4]nonan-8-yl)benzamide;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]benzamide.

Molecular Properties

Compound NameN-(2-azaspiro[4.4]nonan-8-yl)benzamide;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]benzamide
PubChem CID165050825
Molecular FormulaC46H47ClF6N8O2S2
Molecular Weight957.51 g/mol
Exact Mass956.29
IUPAC NameN-(2-azaspiro[4.4]nonan-8-yl)benzamide;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]benzamide
SMILESFC(F)(F)Cc1cc2c(Cl)ncnc2s1.O=C(NC1CCC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)C2)C1)c1ccccc1.O=C(NC1CCC2(CCNC2)C1)c1ccccc1
InChIInChI=1S/C23H23F3N4OS.C15H20N2O.C8H4ClF3N2S/c24-23(25,26)12-17-10-18-19(27-14-28-21(18)32-17)30-9-8-22(13-30)7-6-16(11-22)29-20(31)15-4-2-1-3-5-15;18-14(12-4-2-1-3-5-12)17-13-6-7-15(10-13)8-9-16-11-15;9-6-5-1-4(2-8(10,11)12)15-7(5)14-3-13-6/h1-5,10,14,16H,6-9,11-13H2,(H,29,31);1-5,13,16H,6-11H2,(H,17,18);1,3H,2H2
InChIKeyPQAPJJFLHXSJSS-UHFFFAOYSA-N
XLogP10.37
TPSA125.03 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.51
LogP ≤ 510.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-(2-azaspiro[4.4]nonan-8-yl)benzamide;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-azaspiro[4.4]nonan-8-yl)benzamide;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]benzamide?
The IUPAC name of N-(2-azaspiro[4.4]nonan-8-yl)benzamide;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]benzamide (CID 165050825) is N-(2-azaspiro[4.4]nonan-8-yl)benzamide;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]benzamide.
What is the SMILES notation for N-(2-azaspiro[4.4]nonan-8-yl)benzamide;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]benzamide?
The canonical SMILES for N-(2-azaspiro[4.4]nonan-8-yl)benzamide;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]benzamide is FC(F)(F)Cc1cc2c(Cl)ncnc2s1.O=C(NC1CCC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)C2)C1)c1ccccc1.O=C(NC1CCC2(CCNC2)C1)c1ccccc1.
What is the InChIKey of N-(2-azaspiro[4.4]nonan-8-yl)benzamide;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]benzamide?
The InChIKey is PQAPJJFLHXSJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4OS.C15H20N2O.C8H4ClF3N2S/c24-23(25,26)12-17-10-18-19(27-14-28-21(18)32-17)30-9-8-22(13-30)7-6-16(11-22)29-20(31)15-4-2-1-3-5-15;18-14(12-4-2-1-3-5-12)17-13-6-7-15(10-13)8-9-16-11-15;9-6-5-1-4(2-8(10,11)12)15-7(5)14-3-13-6/h1-5,10,14,16H,6-9,11-13H2,(H,29,31);1-5,13,16H,6-11H2,(H,17,18);1,3H,2H2.
What are the key properties of N-(2-azaspiro[4.4]nonan-8-yl)benzamide;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]benzamide?
N-(2-azaspiro[4.4]nonan-8-yl)benzamide;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]benzamide has a molecular weight of 957.51 g/mol, XLogP of 10.37, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-azaspiro[4.4]nonan-8-yl)benzamide;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]benzamide is sourced from PubChem (CID 165050825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).